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

C27H33N5O2 — CID 30442443

IUPAC1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4nc5ccccc5n(C)c4=O)CC3)C[C@@H]2C)c1
InChIInChI=1S/C27H33N5O2/c1-19-7-6-8-22(17-19)32-16-15-31(18-20(32)2)26(33)21-11-13-30(14-12-21)25-27(34)29(3)24-10-5-4-9-23(24)28-25/h4-10,17,20-21H,11-16,18H2,1-3H3/t20-/m0/s1
InChIKeyGKXHBMMJNNRHCE-FQEVSTJZSA-N
MW459.59 g/mol
LogP3.20
Rot. Bonds3

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

1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one (PubChem CID 30442443) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
PubChem CID30442443
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4nc5ccccc5n(C)c4=O)CC3)C[C@@H]2C)c1
InChIInChI=1S/C27H33N5O2/c1-19-7-6-8-22(17-19)32-16-15-31(18-20(32)2)26(33)21-11-13-30(14-12-21)25-27(34)29(3)24-10-5-4-9-23(24)28-25/h4-10,17,20-21H,11-16,18H2,1-3H3/t20-/m0/s1
InChIKeyGKXHBMMJNNRHCE-FQEVSTJZSA-N
XLogP3.20
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
The IUPAC name of 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one (CID 30442443) is 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one.
What is the SMILES notation for 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
The canonical SMILES for 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one is Cc1cccc(N2CCN(C(=O)C3CCN(c4nc5ccccc5n(C)c4=O)CC3)C[C@@H]2C)c1.
What is the InChIKey of 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
The InChIKey is GKXHBMMJNNRHCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19-7-6-8-22(17-19)32-16-15-31(18-20(32)2)26(33)21-11-13-30(14-12-21)25-27(34)29(3)24-10-5-4-9-23(24)28-25/h4-10,17,20-21H,11-16,18H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one?
1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one has a molecular weight of 459.59 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one is sourced from PubChem (CID 30442443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).