[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate

C60H63N7O3 — CID 162509989

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate (PubChem CID 162509989) has the molecular formula C60H63N7O3 and a molecular weight of 930.21 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate
• PubChem CID: 162509989
• Molecular Formula: C60H63N7O3
• Molecular Weight: 930.21 g/mol
• Exact Mass: 929.50
• IUPAC Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate
• SMILES: O=C(OCC1[C@H]2CCC#CCC[C@@H]12)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C60H63N7O3/c68-60(70-46-59-57-24-6-1-2-7-25-58(57)59)67(41-47-26-28-51(29-27-47)50-18-4-3-5-19-50)34-16-17-35-69-56-37-48(39-65(42-52-20-8-12-30-61-52)43-53-21-9-13-31-62-53)36-49(38-56)40-66(44-54-22-10-14-32-63-54)45-55-23-11-15-33-64-55/h3-5,8-15,18-23,26-33,36-38,57-59H,6-7,16-17,24-25,34-35,39-46H2/t57-,58+,59?
• InChIKey: VKBIWJDARLUPGW-JNBBYHOZSA-N
• XLogP: 11.58
• TPSA: 96.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.21
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate?

The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate (CID 162509989) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate.

What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate?

The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate is O=C(OCC1[C@H]2CCC#CCC[C@@H]12)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate?

The InChIKey is VKBIWJDARLUPGW-JNBBYHOZSA-N. The full InChI is InChI=1S/C60H63N7O3/c68-60(70-46-59-57-24-6-1-2-7-25-58(57)59)67(41-47-26-28-51(29-27-47)50-18-4-3-5-19-50)34-16-17-35-69-56-37-48(39-65(42-52-20-8-12-30-61-52)43-53-21-9-13-31-62-53)36-49(38-56)40-66(44-54-22-10-14-32-63-54)45-55-23-11-15-33-64-55/h3-5,8-15,18-23,26-33,36-38,57-59H,6-7,16-17,24-25,34-35,39-46H2/t57-,58+,59?.

What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate?

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate has a molecular weight of 930.21 g/mol, XLogP of 11.58, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 162509989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).