1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one

C27H33N5O3 — CID 30451457

IUPAC1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
SMILESCCn1c(=O)c(N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)nc2ccccc21
InChIInChI=1S/C27H33N5O3/c1-3-32-24-9-5-4-8-23(24)28-25(27(32)34)31-14-6-7-20(19-31)26(33)30-17-15-29(16-18-30)21-10-12-22(35-2)13-11-21/h4-5,8-13,20H,3,6-7,14-19H2,1-2H3/t20-/m0/s1
InChIKeySUAGWWUOKNWTAX-FQEVSTJZSA-N
MW475.59 g/mol
LogP2.99
Rot. Bonds5

About 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one

1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one (PubChem CID 30451457) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
PubChem CID30451457
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
SMILESCCn1c(=O)c(N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)nc2ccccc21
InChIInChI=1S/C27H33N5O3/c1-3-32-24-9-5-4-8-23(24)28-25(27(32)34)31-14-6-7-20(19-31)26(33)30-17-15-29(16-18-30)21-10-12-22(35-2)13-11-21/h4-5,8-13,20H,3,6-7,14-19H2,1-2H3/t20-/m0/s1
InChIKeySUAGWWUOKNWTAX-FQEVSTJZSA-N
XLogP2.99
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(3R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30451443
1-ethyl-3-[(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30451481
ethyl 1-[(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93058035
[(3R)-1-(3-methoxyquinoxalin-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 94009698
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
1-benzyl-3-[4-(cyclobutanecarbonyl)piperazin-1-yl]quinoxalin-2-one
CID 50837523
3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131479
(3S)-N-cyclooctyl-1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxamide
CID 30454576
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124820810
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191
[(3R)-1-(3-ethoxyquinoxalin-2-yl)piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 94009730
3-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1-methylquinoxalin-2-one
CID 53070305

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
The IUPAC name of 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one (CID 30451457) is 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one.
What is the SMILES notation for 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
The canonical SMILES for 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one is CCn1c(=O)c(N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)nc2ccccc21.
What is the InChIKey of 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
The InChIKey is SUAGWWUOKNWTAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-3-32-24-9-5-4-8-23(24)28-25(27(32)34)31-14-6-7-20(19-31)26(33)30-17-15-29(16-18-30)21-10-12-22(35-2)13-11-21/h4-5,8-13,20H,3,6-7,14-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one has a molecular weight of 475.59 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one is sourced from PubChem (CID 30451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).