2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone

C26H29ClN4O — CID 159669833

IUPAC2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
SMILESO=C(C[C@@H]1CCCN(Cc2ccccc2Cl)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2
InChIInChI=1S/C26H29ClN4O/c27-24-6-2-1-5-22(24)17-30-12-3-4-19(16-30)14-25(32)31-13-9-21-15-29-26(23(21)18-31)20-7-10-28-11-8-20/h1-2,5-8,10-11,19H,3-4,9,12-18H2/t19-/m0/s1
InChIKeyBMDXDHDOLWZOLV-IBGZPJMESA-N
MW449.00 g/mol
LogP4.37
Rot. Bonds5

About 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone

2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone (PubChem CID 159669833) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
PubChem CID159669833
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
SMILESO=C(C[C@@H]1CCCN(Cc2ccccc2Cl)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2
InChIInChI=1S/C26H29ClN4O/c27-24-6-2-1-5-22(24)17-30-12-3-4-19(16-30)14-25(32)31-13-9-21-15-29-26(23(21)18-31)20-7-10-28-11-8-20/h1-2,5-8,10-11,19H,3-4,9,12-18H2/t19-/m0/s1
InChIKeyBMDXDHDOLWZOLV-IBGZPJMESA-N
XLogP4.37
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone with MolForge

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Related Compounds

2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 159529057
2-(3-chlorophenyl)-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 159128879
1-[(2-chlorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 43921898
2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 149368062
2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 158461709
N-(2-chlorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 157442215
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-ol
CID 24904413
2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172900655
[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163357971
N-[(2-chlorophenyl)methyl]-2-[3-(fluoromethyl)piperidin-1-yl]acetamide
CID 171335089

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone (CID 159669833) is 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone is O=C(C[C@@H]1CCCN(Cc2ccccc2Cl)C1)N1CCC2=C(C1)C(c1ccncc1)=NC2.
What is the InChIKey of 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?
The InChIKey is BMDXDHDOLWZOLV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29ClN4O/c27-24-6-2-1-5-22(24)17-30-12-3-4-19(16-30)14-25(32)31-13-9-21-15-29-26(23(21)18-31)20-7-10-28-11-8-20/h1-2,5-8,10-11,19H,3-4,9,12-18H2/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?
2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone has a molecular weight of 449.00 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 159669833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).