N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide

C37H48N8O3 — CID 167274782

About N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide

N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide (PubChem CID 167274782) has the molecular formula C37H48N8O3 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide
• PubChem CID: 167274782
• Molecular Formula: C37H48N8O3
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.38
• IUPAC Name: N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide
• SMILES: CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)nc1
• InChI: InChI=1S/C37H48N8O3/c1-36(2,38-5)18-17-32(46)44-24-27-11-7-8-12-29(27)34-33(30-13-9-10-14-31(30)44)42-43-45(34)25-28-16-15-26(23-41-28)35(47)40-20-22-48-21-19-37(3,4)39-6/h7-16,23,38-39H,17-22,24-25H2,1-6H3,(H,40,47)
• InChIKey: WGZRDBAZJJJKHG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide?

The IUPAC name of N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide (CID 167274782) is N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide?

The canonical SMILES for N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide is CNC(C)(C)CCOCCNC(=O)c1ccc(Cn2nnc3c2-c2ccccc2CN(C(=O)CCC(C)(C)NC)c2ccccc2-3)nc1.

What is the InChIKey of N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide?

The InChIKey is WGZRDBAZJJJKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O3/c1-36(2,38-5)18-17-32(46)44-24-27-11-7-8-12-29(27)34-33(30-13-9-10-14-31(30)44)42-43-45(34)25-28-16-15-26(23-41-28)35(47)40-20-22-48-21-19-37(3,4)39-6/h7-16,23,38-39H,17-22,24-25H2,1-6H3,(H,40,47).

What are the key properties of N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide?

N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide has a molecular weight of 652.84 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[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]pyridine-3-carboxamide is sourced from PubChem (CID 167274782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).