(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

C28H28ClN7O2 — CID 162657115

IUPAC(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)nc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIInChI=1S/C28H28ClN7O2/c29-23-4-7-25(8-5-23)38-26-3-1-2-20(14-26)16-34-13-10-21-18-35(19-22(21)17-34)28(37)33-24-6-9-27(30-15-24)36-31-11-12-32-36/h1-9,11-12,14-15,21-22H,10,13,16-19H2,(H,33,37)/t21-,22-/m0/s1
InChIKeyVULJMQFOVWXGLK-VXKWHMMOSA-N
MW530.03 g/mol
LogP5.09
Rot. Bonds6

About (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 162657115) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID162657115
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Name(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)nc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIInChI=1S/C28H28ClN7O2/c29-23-4-7-25(8-5-23)38-26-3-1-2-20(14-26)16-34-13-10-21-18-35(19-22(21)17-34)28(37)33-24-6-9-27(30-15-24)36-31-11-12-32-36/h1-9,11-12,14-15,21-22H,10,13,16-19H2,(H,33,37)/t21-,22-/m0/s1
InChIKeyVULJMQFOVWXGLK-VXKWHMMOSA-N
XLogP5.09
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
CID 162660904
4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 127043919
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
CID 55740139
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 46234314
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135384839
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
4-methyl-N-[6-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857364

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (CID 162657115) is (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is O=C(Nc1ccc(-n2nccn2)nc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is VULJMQFOVWXGLK-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c29-23-4-7-25(8-5-23)38-26-3-1-2-20(14-26)16-34-13-10-21-18-35(19-22(21)17-34)28(37)33-24-6-9-27(30-15-24)36-31-11-12-32-36/h1-9,11-12,14-15,21-22H,10,13,16-19H2,(H,33,37)/t21-,22-/m0/s1.
What are the key properties of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 530.03 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[6-(triazol-2-yl)-3-pyridinyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 162657115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).