[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H41N5O6 — CID 10439505

IUPAC[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
InChIInChI=1S/C39H41N5O6/c45-34-16-14-31(32-15-17-36(47)43-37(32)34)35(46)25-40-24-26-10-12-28(13-11-26)38(48)41-20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-17,29,35,40,45-46H,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t35-/m0/s1
InChIKeyMOHLSWKFSCMURH-DHUJRADRSA-N
MW675.79 g/mol
LogP5.17
Rot. Bonds12

About [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10439505) has the molecular formula C39H41N5O6 and a molecular weight of 675.79 g/mol. Its IUPAC name is [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10439505
Molecular FormulaC39H41N5O6
Molecular Weight675.79 g/mol
Exact Mass675.31
IUPAC Name[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1
InChIInChI=1S/C39H41N5O6/c45-34-16-14-31(32-15-17-36(47)43-37(32)34)35(46)25-40-24-26-10-12-28(13-11-26)38(48)41-20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-17,29,35,40,45-46H,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t35-/m0/s1
InChIKeyMOHLSWKFSCMURH-DHUJRADRSA-N
XLogP5.17
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 55.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10439505) is [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)CC1.
What is the InChIKey of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is MOHLSWKFSCMURH-DHUJRADRSA-N. The full InChI is InChI=1S/C39H41N5O6/c45-34-16-14-31(32-15-17-36(47)43-37(32)34)35(46)25-40-24-26-10-12-28(13-11-26)38(48)41-20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-17,29,35,40,45-46H,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t35-/m0/s1.
What are the key properties of [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 675.79 g/mol, XLogP of 5.17, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10439505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).