(3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide

C21H23ClN6O — CID 7407428

IUPAC(3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1Cl
InChIInChI=1S/C21H23ClN6O/c1-13-7-8-15(10-17(13)22)25-19(29)14-4-3-9-27(11-14)20-16-5-2-6-18(16)26-21-23-12-24-28(20)21/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyJQQJXWNJHPHVSH-AWEZNQCLSA-N
MW410.91 g/mol
LogP3.43
Rot. Bonds3

About (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide (PubChem CID 7407428) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide
PubChem CID7407428
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name(3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1Cl
InChIInChI=1S/C21H23ClN6O/c1-13-7-8-15(10-17(13)22)25-19(29)14-4-3-9-27(11-14)20-16-5-2-6-18(16)26-21-23-12-24-28(20)21/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,25,29)/t14-/m0/s1
InChIKeyJQQJXWNJHPHVSH-AWEZNQCLSA-N
XLogP3.43
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452692
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 7205261
(3S)-N-(3-chloro-4-methylphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95369280
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
N-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368
(3S)-N-(3-chloro-4-methylphenyl)-1-methylpiperidine-3-carboxamide
CID 99773447
(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085857
(3R)-N-(4-fluorophenyl)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51686885
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(5-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 3227384
(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069935
N-(4-methylcyclohexyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-4-carboxamide
CID 24793485
(3R)-N-(3-chloro-4-methylphenyl)-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
CID 30447165

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide (CID 7407428) is (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
The InChIKey is JQQJXWNJHPHVSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13-7-8-15(10-17(13)22)25-19(29)14-4-3-9-27(11-14)20-16-5-2-6-18(16)26-21-23-12-24-28(20)21/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-methylphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 7407428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).