(3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide

C25H29N5O2 — CID 95064495

IUPAC(3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3cccn3-c3cccnc3)C2)cc1
InChIInChI=1S/C25H29N5O2/c1-28(2)21-11-9-19(10-12-21)16-27-24(31)20-6-4-14-29(18-20)25(32)23-8-5-15-30(23)22-7-3-13-26-17-22/h3,5,7-13,15,17,20H,4,6,14,16,18H2,1-2H3,(H,27,31)/t20-/m0/s1
InChIKeyUCZOAQVWMPZOJK-FQEVSTJZSA-N
MW431.54 g/mol
LogP3.11
Rot. Bonds6

About (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide

(3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide (PubChem CID 95064495) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide
PubChem CID95064495
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3cccn3-c3cccnc3)C2)cc1
InChIInChI=1S/C25H29N5O2/c1-28(2)21-11-9-19(10-12-21)16-27-24(31)20-6-4-14-29(18-20)25(32)23-8-5-15-30(23)22-7-3-13-26-17-22/h3,5,7-13,15,17,20H,4,6,14,16,18H2,1-2H3,(H,27,31)/t20-/m0/s1
InChIKeyUCZOAQVWMPZOJK-FQEVSTJZSA-N
XLogP3.11
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide
CID 50765409
N-[(2,5-dimethoxyphenyl)methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide
CID 50765425
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890729
(3R)-1-(furan-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 32618175
1-(furan-3-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3620848
1-acetyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 42961707
(3S)-N-[(4-fluorophenyl)methyl]-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 93069498
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95082401
N-benzyl-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
CID 42783454
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935
N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 20892874

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide (CID 95064495) is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3cccn3-c3cccnc3)C2)cc1.
What is the InChIKey of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is UCZOAQVWMPZOJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-28(2)21-11-9-19(10-12-21)16-27-24(31)20-6-4-14-29(18-20)25(32)23-8-5-15-30(23)22-7-3-13-26-17-22/h3,5,7-13,15,17,20H,4,6,14,16,18H2,1-2H3,(H,27,31)/t20-/m0/s1.
What are the key properties of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide?
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-1-(1-pyridin-3-ylpyrrole-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 95064495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).