(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide

C21H30N4O3 — CID 97277261

IUPAC(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
SMILESCN1CCC(CN(CCc2ccccc2)C(=O)[C@@H]2CCC(=O)NC(=O)N2)CC1
InChIInChI=1S/C21H30N4O3/c1-24-12-9-17(10-13-24)15-25(14-11-16-5-3-2-4-6-16)20(27)18-7-8-19(26)23-21(28)22-18/h2-6,17-18H,7-15H2,1H3,(H2,22,23,26,28)/t18-/m0/s1
InChIKeyDDEHFTIJQPOSRM-SFHVURJKSA-N
MW386.50 g/mol
LogP1.39
Rot. Bonds6

About (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide

(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide (PubChem CID 97277261) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
PubChem CID97277261
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
SMILESCN1CCC(CN(CCc2ccccc2)C(=O)[C@@H]2CCC(=O)NC(=O)N2)CC1
InChIInChI=1S/C21H30N4O3/c1-24-12-9-17(10-13-24)15-25(14-11-16-5-3-2-4-6-16)20(27)18-7-8-19(26)23-21(28)22-18/h2-6,17-18H,7-15H2,1H3,(H2,22,23,26,28)/t18-/m0/s1
InChIKeyDDEHFTIJQPOSRM-SFHVURJKSA-N
XLogP1.39
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 42098691
(3S)-1-(2-methoxyethyl)-N-[(1-methylpiperidin-4-yl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 25456727
(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 97271522
N-(2-aminoethyl)-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide;dihydrochloride
CID 120885911
4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,3-oxazole-5-carboxamide
CID 25375909
2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 72878220
(2R)-N-(2-aminoethyl)-N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 104859504
(5S)-5-[4-[[benzyl(methyl)amino]methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 95174347
N-[(1-methylpiperidin-4-yl)methyl]-2-morpholin-4-yl-N-(2-phenylethyl)-2-pyridin-3-ylacetamide
CID 45182987
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 42241109
N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]morpholine-2-carboxamide;dihydrochloride
CID 154900232
5-oxo-N-(piperidin-4-ylmethyl)-N-propylpyrrolidine-2-carboxamide
CID 79721070

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide?
The IUPAC name of (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide (CID 97277261) is (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide is CN1CCC(CN(CCc2ccccc2)C(=O)[C@@H]2CCC(=O)NC(=O)N2)CC1.
What is the InChIKey of (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide?
The InChIKey is DDEHFTIJQPOSRM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-24-12-9-17(10-13-24)15-25(14-11-16-5-3-2-4-6-16)20(27)18-7-8-19(26)23-21(28)22-18/h2-6,17-18H,7-15H2,1H3,(H2,22,23,26,28)/t18-/m0/s1.
What are the key properties of (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide?
(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 97277261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).