methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate

C25H31N3O4 — CID 97024663

IUPACmethyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC(C)(C)C4)[C@H](C)C2)cc1
InChIInChI=1S/C25H31N3O4/c1-16-15-27(19-7-5-17(6-8-19)24(31)32-4)11-12-28(16)23(30)20-13-18-14-25(2,3)10-9-21(18)26-22(20)29/h5-8,13,16H,9-12,14-15H2,1-4H3,(H,26,29)/t16-/m1/s1
InChIKeyDQJQYELSIOBOMX-MRXNPFEDSA-N
MW437.54 g/mol
LogP3.03
Rot. Bonds3

About methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate

methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate (PubChem CID 97024663) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate
PubChem CID97024663
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namemethyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC(C)(C)C4)[C@H](C)C2)cc1
InChIInChI=1S/C25H31N3O4/c1-16-15-27(19-7-5-17(6-8-19)24(31)32-4)11-12-28(16)23(30)20-13-18-14-25(2,3)10-9-21(18)26-22(20)29/h5-8,13,16H,9-12,14-15H2,1-4H3,(H,26,29)/t16-/m1/s1
InChIKeyDQJQYELSIOBOMX-MRXNPFEDSA-N
XLogP3.03
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 95876614
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
3-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 95892181
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
CID 86876273
methyl 4-[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzoate
CID 100853368
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
CID 166335484
methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
CID 51104066
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
6,6-dimethyl-2-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,5,7,8-tetrahydroquinoline-3-carboxamide
CID 154840869

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate (CID 97024663) is methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC(C)(C)C4)[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate?
The InChIKey is DQJQYELSIOBOMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16-15-27(19-7-5-17(6-8-19)24(31)32-4)11-12-28(16)23(30)20-13-18-14-25(2,3)10-9-21(18)26-22(20)29/h5-8,13,16H,9-12,14-15H2,1-4H3,(H,26,29)/t16-/m1/s1.
What are the key properties of methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate?
methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 97024663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).