(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C29H32ClN3O3 — CID 93119069

IUPAC(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3cc(Cl)ccc3OC)C[C@H]12
InChIInChI=1S/C29H32ClN3O3/c1-35-27-10-6-4-7-20(27)13-14-31-29(34)23-17-21-8-3-5-9-24(21)33-16-15-32(19-26(23)33)25-18-22(30)11-12-28(25)36-2/h3-12,18,23,26H,13-17,19H2,1-2H3,(H,31,34)/t23-,26-/m1/s1
InChIKeyITQOSJAYMIMKBC-ZEQKJWHPSA-N
MW506.05 g/mol
LogP4.58
Rot. Bonds7

About (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119069) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119069
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3cc(Cl)ccc3OC)C[C@H]12
InChIInChI=1S/C29H32ClN3O3/c1-35-27-10-6-4-7-20(27)13-14-31-29(34)23-17-21-8-3-5-9-24(21)33-16-15-32(19-26(23)33)25-18-22(30)11-12-28(25)36-2/h3-12,18,23,26H,13-17,19H2,1-2H3,(H,31,34)/t23-,26-/m1/s1
InChIKeyITQOSJAYMIMKBC-ZEQKJWHPSA-N
XLogP4.58
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,5R)-3-(5-chloro-2-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623962
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98383407
3-(2-methoxyphenyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800753
(4aS,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122914
(4aR,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728355
3-(2-methoxyphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803459
3-(3-chlorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803490
(4aS,5R)-9-methoxy-3-(2-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125456
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119262
3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801229
(4aR,5R)-N-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730430
(4aS,5S)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428061

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119069) is (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3cc(Cl)ccc3OC)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ITQOSJAYMIMKBC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-35-27-10-6-4-7-20(27)13-14-31-29(34)23-17-21-8-3-5-9-24(21)33-16-15-32(19-26(23)33)25-18-22(30)11-12-28(25)36-2/h3-12,18,23,26H,13-17,19H2,1-2H3,(H,31,34)/t23-,26-/m1/s1.
What are the key properties of (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-(5-chloro-2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).