[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C47H53N5O7 — CID 90213729

About [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90213729) has the molecular formula C47H53N5O7 and a molecular weight of 799.97 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90213729
• Molecular Formula: C47H53N5O7
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.39
• IUPAC Name: [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N(CCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)C3CCCC3)cc2)c1)O[C@H]1CN2CCC1C2
• InChI: InChI=1S/C47H53N5O7/c53-40-20-18-38(39-19-21-43(55)49-45(39)40)41(54)27-48-23-7-24-52(36-11-4-5-12-36)46(56)33-16-14-31(15-17-33)30-58-37-13-6-10-34(26-37)44(32-8-2-1-3-9-32)50-47(57)59-42-29-51-25-22-35(42)28-51/h1-3,6,8-10,13-21,26,35-36,41-42,44,48,53-54H,4-5,7,11-12,22-25,27-30H2,(H,49,55)(H,50,57)/t35?,41-,42-,44-/m0/s1
• InChIKey: JBYXTFPSZRGVPT-VCUFZRPMSA-N
• XLogP: 6.43
• TPSA: 156.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
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 [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90213729) is [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N(CCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)C3CCCC3)cc2)c1)O[C@H]1CN2CCC1C2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is JBYXTFPSZRGVPT-VCUFZRPMSA-N. The full InChI is InChI=1S/C47H53N5O7/c53-40-20-18-38(39-19-21-43(55)49-45(39)40)41(54)27-48-23-7-24-52(36-11-4-5-12-36)46(56)33-16-14-31(15-17-33)30-58-37-13-6-10-34(26-37)44(32-8-2-1-3-9-32)50-47(57)59-42-29-51-25-22-35(42)28-51/h1-3,6,8-10,13-21,26,35-36,41-42,44,48,53-54H,4-5,7,11-12,22-25,27-30H2,(H,49,55)(H,50,57)/t35?,41-,42-,44-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 799.97 g/mol, XLogP of 6.43, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.1]heptan-3-yl] N-[(S)-[3-[[4-[cyclopentyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90213729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).