1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene

C136H84N10OS — CID 159403855

About 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene

1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene (PubChem CID 159403855) has the molecular formula C136H84N10OS and a molecular weight of 1906.30 g/mol. Its IUPAC name is 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene.

Molecular Properties

• Compound Name: 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene
• PubChem CID: 159403855
• Molecular Formula: C136H84N10OS
• Molecular Weight: 1906.30 g/mol
• Exact Mass: 1904.66
• IUPAC Name: 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene
• SMILES: c1ccc2c(c1)-c1c[nH]cc1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)-c1cc[nH]c1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)-c1ccsc1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)-c1occc1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)c1cccc3c4ccccc4n(c13)c1cccn21.c1ccc2c(c1)cc1n2c2ccccc2c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C26H16N2.3C22H14N2.C22H13NO.C22H13NS/c1-4-13-22-17(8-1)16-25-27(22)23-14-5-2-9-18(23)20-11-7-12-21-19-10-3-6-15-24(19)28(25)26(20)21;1-3-11-19-15(7-1)17-9-5-10-18-16-8-2-4-12-20(16)24(22(17)18)21-13-6-14-23(19)21;1-2-7-15-14(6-1)17-9-5-10-18-16-8-3-4-11-20(16)24(22(17)18)21-13-23-12-19(15)21;1-2-7-15-14(6-1)17-9-5-10-18-16-8-3-4-11-20(16)24(21(17)18)22-19(15)12-13-23-22;1-2-8-18-14(6-1)16-9-5-10-17-15-7-3-4-11-19(15)23(21(16)17)20-12-13-24-22(18)20;1-2-7-15-14(6-1)17-9-5-10-18-16-8-3-4-11-20(16)23(21(17)18)22-19(15)12-13-24-22/h1-16H;1-14H;2*1-13,23H;2*1-13H
• InChIKey: LNRVVISKPILXJI-UHFFFAOYSA-N
• XLogP: 36.49
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1906.30
LogP ≤ 5	36.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene?

The IUPAC name of 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene (CID 159403855) is 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene.

What is the SMILES notation for 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene?

The canonical SMILES for 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene is c1ccc2c(c1)-c1c[nH]cc1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)-c1cc[nH]c1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)-c1ccsc1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)-c1occc1-n1c3ccccc3c3cccc-2c31.c1ccc2c(c1)c1cccc3c4ccccc4n(c13)c1cccn21.c1ccc2c(c1)cc1n2c2ccccc2c2cccc3c4ccccc4n1c23.

What is the InChIKey of 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene?

The InChIKey is LNRVVISKPILXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2.3C22H14N2.C22H13NO.C22H13NS/c1-4-13-22-17(8-1)16-25-27(22)23-14-5-2-9-18(23)20-11-7-12-21-19-10-3-6-15-24(19)28(25)26(20)21;1-3-11-19-15(7-1)17-9-5-10-18-16-8-2-4-12-20(16)24(22(17)18)21-13-6-14-23(19)21;1-2-7-15-14(6-1)17-9-5-10-18-16-8-3-4-11-20(16)24(22(17)18)21-13-23-12-19(15)21;1-2-7-15-14(6-1)17-9-5-10-18-16-8-3-4-11-20(16)24(21(17)18)22-19(15)12-13-23-22;1-2-8-18-14(6-1)16-9-5-10-17-15-7-3-4-11-19(15)23(21(16)17)20-12-13-24-22(18)20;1-2-7-15-14(6-1)17-9-5-10-18-16-8-3-4-11-20(16)23(21(17)18)22-19(15)12-13-24-22/h1-16H;1-14H;2*1-13,23H;2*1-13H.

What are the key properties of 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene?

1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene has a molecular weight of 1906.30 g/mol, XLogP of 36.49, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10-diazaheptacyclo[15.10.1.02,10.04,9.011,16.021,28.022,27]octacosa-2,4,6,8,11,13,15,17(28),18,20,22,24,26-tridecaene;1,3-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene;1,4-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,5,7,9,11,13,15,17(24),18,20,22-undecaene;1,6-diazahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2,4,7,9,11,13(24),14,16,18,20,22-undecaene;5-oxa-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),3,7,9,11,13,15,17(24),18,20,22-undecaene;3-thia-1-azahexacyclo[11.10.1.02,6.07,12.017,24.018,23]tetracosa-2(6),4,7,9,11,13,15,17(24),18,20,22-undecaene is sourced from PubChem (CID 159403855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).