(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one

C21H31N3O3 — CID 110087742

IUPAC(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H31N3O3/c1-4-24-19(25)10-9-18(20(24)16-7-5-8-17(15-16)27-3)21(26)23-12-6-11-22(2)13-14-23/h5,7-8,15,18,20H,4,6,9-14H2,1-3H3/t18-,20+/m1/s1
InChIKeyXPCZSSLRCLIZNU-QUCCMNQESA-N
MW373.50 g/mol
LogP2.16
Rot. Bonds4

About (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one

(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one (PubChem CID 110087742) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
PubChem CID110087742
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
SMILESCCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H31N3O3/c1-4-24-19(25)10-9-18(20(24)16-7-5-8-17(15-16)27-3)21(26)23-12-6-11-22(2)13-14-23/h5,7-8,15,18,20H,4,6,9-14H2,1-3H3/t18-,20+/m1/s1
InChIKeyXPCZSSLRCLIZNU-QUCCMNQESA-N
XLogP2.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 110087715
(5R,6R)-6-(2,4-dimethoxyphenyl)-1-ethyl-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
CID 110087617
(5R,6R)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-6-(4-methylphenyl)piperidin-2-one
CID 110087385
(5R,6R)-6-(4-chlorophenyl)-1-ethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 110087389
(5S,6R)-1-butyl-6-(4-methoxyphenyl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one
CID 39951634
(5R,6R)-5-(4-ethylpiperazine-1-carbonyl)-6-(3-fluorophenyl)-1-methylpiperidin-2-one
CID 95740139
(5S,6S)-6-(3-fluorophenyl)-1-methyl-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 95740162
(5R,6R)-1-ethyl-6-(2-methylphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 110086882
(5S,6R)-6-(3-fluorophenyl)-1-methyl-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95740187
(2S,3R)-1-ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7188451
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364
(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 16762508

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
The IUPAC name of (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one (CID 110087742) is (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
The canonical SMILES for (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one is CCN1C(=O)CC[C@@H](C(=O)N2CCCN(C)CC2)[C@@H]1c1cccc(OC)c1.
What is the InChIKey of (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
The InChIKey is XPCZSSLRCLIZNU-QUCCMNQESA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-24-19(25)10-9-18(20(24)16-7-5-8-17(15-16)27-3)21(26)23-12-6-11-22(2)13-14-23/h5,7-8,15,18,20H,4,6,9-14H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one?
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one is sourced from PubChem (CID 110087742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).