1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene

C26H18N2 — CID 167585226

IUPAC1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1N1c3cnccc3Cc3cccc(c31)C2
InChIInChI=1S/C26H18N2/c1-2-7-21-16(4-1)14-23-22(21)9-8-20-13-19-6-3-5-18-12-17-10-11-27-15-24(17)28(25(18)19)26(20)23/h1-11,15H,12-14H2
InChIKeyQSKAXQYQUSMCJI-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.93
Rot. Bonds

About 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene

1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 167585226) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene
PubChem CID167585226
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1N1c3cnccc3Cc3cccc(c31)C2
InChIInChI=1S/C26H18N2/c1-2-7-21-16(4-1)14-23-22(21)9-8-20-13-19-6-3-5-18-12-17-10-11-27-15-24(17)28(25(18)19)26(20)23/h1-11,15H,12-14H2
InChIKeyQSKAXQYQUSMCJI-UHFFFAOYSA-N
XLogP5.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene with MolForge

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Related Compounds

1,4-diazanonacyclo[18.14.1.02,7.09,35.010,18.011,16.022,34.025,33.027,32]pentatriaconta-2(7),3,5,9,11,13,15,18,20(35),22(34),23,25(33),27,29,31-pentadecaene
CID 167575215
1,18-diazanonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,31.025,30]pentatriaconta-2(14),3(11),5,7,9,12,16,18,20(35),22(34),23(31),25,27,29,32-pentadecaene
CID 167544597
17,20-diazanonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.023,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,14(19),15,17,21(33),22,24,26,28,31-pentadecaene
CID 167548396
1,18,23-triazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene
CID 167585041
17,20-diazanonacyclo[18.14.1.02,10.03,8.012,35.014,19.021,33.023,31.025,30]pentatriaconta-1,3,5,7,10,12(35),14(19),15,17,21,23(31),25,27,29,32-pentadecaene
CID 167570988
6,9,11-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene
CID 167568754
7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene
CID 167534170
17,20-diazanonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.024,32.026,31]pentatriaconta-1(35),2(10),4,6,8,11,14(19),15,17,21(33),22,24(32),26,28,30-pentadecaene
CID 167536988
1,3-diazanonacyclo[18.14.1.02,7.09,35.010,18.011,16.022,34.025,33.026,31]pentatriaconta-2(7),3,5,9,11,13,15,18,20(35),22(34),23,25(33),26,28,30-pentadecaene;1,4-diazanonacyclo[18.14.1.02,7.09,35.010,18.011,16.022,34.025,33.026,31]pentatriaconta-2(7),3,5,9,11,13,15,18,20(35),22(34),23,25(33),26,28,30-pentadecaene;1,5-diazanonacyclo[18.14.1.02,7.09,35.010,18.011,16.022,34.025,33.026,31]pentatriaconta-2(7),3,5,9,11,13,15,18,20(35),22(34),23,25(33),26,28,30-pentadecaene;15,20-diazanonacyclo[18.14.1.02,10.03,8.012,35.014,19.021,33.022,30.024,29]pentatriaconta-1,3,5,7,10,12(35),14(19),15,17,21(33),22(30),24,26,28,31-pentadecaene;16,20-diazanonacyclo[18.14.1.02,10.03,8.012,35.014,19.021,33.022,30.024,29]pentatriaconta-1,3,5,7,10,12(35),14(19),15,17,21(33),22(30),24,26,28,31-pentadecaene
CID 167646879
27,31-diazanonacyclo[17.15.1.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(35),2(17),4(16),5,7(15),8,10,12,18,21,23,25,28(33),29,31-pentadecaene
CID 167637884
1,19-diazanonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,31.025,30]pentatriaconta-2(14),3(11),5,7,9,12,16(35),17,19,22(34),23(31),25,27,29,32-pentadecaene;16,20-diazanonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.024,32.025,30]pentatriaconta-1(35),2(10),4,6,8,11,14(19),15,17,21(33),22,24(32),25,27,29-pentadecaene;17,20-diazanonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.024,32.025,30]pentatriaconta-1(35),2(10),4,6,8,11,14(19),15,17,21(33),22,24(32),25,27,29-pentadecaene;18,20-diazanonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.024,32.025,30]pentatriaconta-1(35),2(10),4,6,8,11,14(19),15,17,21(33),22,24(32),25,27,29-pentadecaene
CID 167630710
1,24-diazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167533926

Frequently Asked Questions

What is the IUPAC name of 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene?
The IUPAC name of 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene (CID 167585226) is 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene.
What is the SMILES notation for 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene?
The canonical SMILES for 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene is c1ccc2c(c1)Cc1c-2ccc2c1N1c3cnccc3Cc3cccc(c31)C2.
What is the InChIKey of 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene?
The InChIKey is QSKAXQYQUSMCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2/c1-2-7-21-16(4-1)14-23-22(21)9-8-20-13-19-6-3-5-18-12-17-10-11-27-15-24(17)28(25(18)19)26(20)23/h1-11,15H,12-14H2.
What are the key properties of 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene?
1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 358.44 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,25-diazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 167585226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).