5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one

C37H46N6O2 — CID 158901765

About 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one

5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one (PubChem CID 158901765) has the molecular formula C37H46N6O2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one.

Molecular Properties

• Compound Name: 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
• PubChem CID: 158901765
• Molecular Formula: C37H46N6O2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.37
• IUPAC Name: 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
• SMILES: CNC(C)(C)CCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1
• InChI: InChI=1S/C37H46N6O2/c1-36(2,38-5)22-11-16-32(44)27-19-17-26(18-20-27)24-43-35-29-13-8-7-12-28(29)25-42(33(45)21-23-37(3,4)39-6)31-15-10-9-14-30(31)34(35)40-41-43/h7-10,12-15,17-20,38-39H,11,16,21-25H2,1-6H3
• InChIKey: VFOWORZPAHHWCB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?

The IUPAC name of 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one (CID 158901765) is 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one.

What is the SMILES notation for 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?

The canonical SMILES for 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one is CNC(C)(C)CCCC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)cc1.

What is the InChIKey of 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?

The InChIKey is VFOWORZPAHHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O2/c1-36(2,38-5)22-11-16-32(44)27-19-17-26(18-20-27)24-43-35-29-13-8-7-12-28(29)25-42(33(45)21-23-37(3,4)39-6)31-15-10-9-14-30(31)34(35)40-41-43/h7-10,12-15,17-20,38-39H,11,16,21-25H2,1-6H3.

What are the key properties of 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one?

5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one has a molecular weight of 606.82 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one is sourced from PubChem (CID 158901765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).