(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C24H30N4O2 — CID 172669601

IUPAC(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C24H30N4O2/c29-23(26-20-7-4-10-27(16-20)14-17-5-2-1-3-6-17)21-8-9-22-19-11-18(12-25-13-19)15-28(22)24(21)30/h1-3,5-6,8-9,18-20,25H,4,7,10-16H2,(H,26,29)/t18-,19+,20-/m0/s1
InChIKeyVLBOSOQSZWWGCN-ZCNNSNEGSA-N
MW406.53 g/mol
LogP1.95
Rot. Bonds4

About (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172669601) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID172669601
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C24H30N4O2/c29-23(26-20-7-4-10-27(16-20)14-17-5-2-1-3-6-17)21-8-9-22-19-11-18(12-25-13-19)15-28(22)24(21)30/h1-3,5-6,8-9,18-20,25H,4,7,10-16H2,(H,26,29)/t18-,19+,20-/m0/s1
InChIKeyVLBOSOQSZWWGCN-ZCNNSNEGSA-N
XLogP1.95
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172912317
(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910457
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912455
(1R,9S)-N-cyclopentyl-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911149
(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172658730
(1R,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172913159
N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 172911962
(1R,9S)-6-oxo-N-(2-pyridin-2-ylsulfanylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663336
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
2-amino-N-(1-benzylpiperidin-3-yl)-6-chlorobenzamide
CID 113239287
(1R,9S)-6-oxo-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172655924

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172669601) is (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is VLBOSOQSZWWGCN-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-23(26-20-7-4-10-27(16-20)14-17-5-2-1-3-6-17)21-8-9-22-19-11-18(12-25-13-19)15-28(22)24(21)30/h1-3,5-6,8-9,18-20,25H,4,7,10-16H2,(H,26,29)/t18-,19+,20-/m0/s1.
What are the key properties of (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172669601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).