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

C40H43N5O6 — CID 118737358

IUPAC[1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C40H43N5O6/c46-35-15-13-32(33-14-16-37(48)44-39(33)35)36(47)26-41-21-17-27-7-6-10-29(25-27)42-38(49)20-24-45-22-18-30(19-23-45)51-40(50)43-34-12-5-4-11-31(34)28-8-2-1-3-9-28/h1-16,25,30,36,41,46-47H,17-24,26H2,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
InChIKeyDUQNZGIGZOEZHH-BHVANESWSA-N
MW689.81 g/mol
LogP5.81
Rot. Bonds13

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

[1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 118737358) has the molecular formula C40H43N5O6 and a molecular weight of 689.81 g/mol. Its IUPAC name is [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID118737358
Molecular FormulaC40H43N5O6
Molecular Weight689.81 g/mol
Exact Mass689.32
IUPAC Name[1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C40H43N5O6/c46-35-15-13-32(33-14-16-37(48)44-39(33)35)36(47)26-41-21-17-27-7-6-10-29(25-27)42-38(49)20-24-45-22-18-30(19-23-45)51-40(50)43-34-12-5-4-11-31(34)28-8-2-1-3-9-28/h1-16,25,30,36,41,46-47H,17-24,26H2,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1
InChIKeyDUQNZGIGZOEZHH-BHVANESWSA-N
XLogP5.81
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 118737358) is [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.
What is the InChIKey of [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is DUQNZGIGZOEZHH-BHVANESWSA-N. The full InChI is InChI=1S/C40H43N5O6/c46-35-15-13-32(33-14-16-37(48)44-39(33)35)36(47)26-41-21-17-27-7-6-10-29(25-27)42-38(49)20-24-45-22-18-30(19-23-45)51-40(50)43-34-12-5-4-11-31(34)28-8-2-1-3-9-28/h1-16,25,30,36,41,46-47H,17-24,26H2,(H,42,49)(H,43,50)(H,44,48)/t36-/m0/s1.
What are the key properties of [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 689.81 g/mol, XLogP of 5.81, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 118737358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).