(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide

C27H31ClN4O3 — CID 92823408

IUPAC(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1
InChIInChI=1S/C27H31ClN4O3/c28-21-8-9-23-22(17-21)24(19-5-2-1-3-6-19)25(27(34)30-23)32-11-4-7-20(18-32)26(33)29-10-12-31-13-15-35-16-14-31/h1-3,5-6,8-9,17,20H,4,7,10-16,18H2,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyMOERLBZHBZCQRL-FQEVSTJZSA-N
MW495.02 g/mol
LogP3.51
Rot. Bonds6

About (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide

(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide (PubChem CID 92823408) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
PubChem CID92823408
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1
InChIInChI=1S/C27H31ClN4O3/c28-21-8-9-23-22(17-21)24(19-5-2-1-3-6-19)25(27(34)30-23)32-11-4-7-20(18-32)26(33)29-10-12-31-13-15-35-16-14-31/h1-3,5-6,8-9,17,20H,4,7,10-16,18H2,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyMOERLBZHBZCQRL-FQEVSTJZSA-N
XLogP3.51
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide (CID 92823408) is (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide is O=C(NCCN1CCOCC1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1.
What is the InChIKey of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The InChIKey is MOERLBZHBZCQRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c28-21-8-9-23-22(17-21)24(19-5-2-1-3-6-19)25(27(34)30-23)32-11-4-7-20(18-32)26(33)29-10-12-31-13-15-35-16-14-31/h1-3,5-6,8-9,17,20H,4,7,10-16,18H2,(H,29,33)(H,30,34)/t20-/m0/s1.
What are the key properties of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92823408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).