[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C40H43N5O6 — CID 118737350

IUPAC[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C40H43N5O6/c1-26-23-29(12-11-28(26)24-41-25-36(47)32-13-15-35(46)39-33(32)14-16-37(48)44-39)42-38(49)19-22-45-20-17-30(18-21-45)51-40(50)43-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-16,23,30,36,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
InChIKeyJCBCQBKLQMPNJD-BHVANESWSA-N
MW689.81 g/mol
LogP6.07
Rot. Bonds12

About [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 118737350) has the molecular formula C40H43N5O6 and a molecular weight of 689.81 g/mol. Its IUPAC name is [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID118737350
Molecular FormulaC40H43N5O6
Molecular Weight689.81 g/mol
Exact Mass689.32
IUPAC Name[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C40H43N5O6/c1-26-23-29(12-11-28(26)24-41-25-36(47)32-13-15-35(46)39-33(32)14-16-37(48)44-39)42-38(49)19-22-45-20-17-30(18-21-45)51-40(50)43-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-16,23,30,36,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
InChIKeyJCBCQBKLQMPNJD-BHVANESWSA-N
XLogP6.07
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 56.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 118737350) is [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is Cc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is JCBCQBKLQMPNJD-BHVANESWSA-N. The full InChI is InChI=1S/C40H43N5O6/c1-26-23-29(12-11-28(26)24-41-25-36(47)32-13-15-35(46)39-33(32)14-16-37(48)44-39)42-38(49)19-22-45-20-17-30(18-21-45)51-40(50)43-34-10-6-5-9-31(34)27-7-3-2-4-8-27/h2-16,23,30,36,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1.
What are the key properties of [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 689.81 g/mol, XLogP of 6.07, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 118737350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).