2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide

C16H22ClN3O — CID 102682851

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H22ClN3O/c1-11-7-13(17)4-5-14(11)19-16(21)10-20-8-12-3-2-6-18-15(12)9-20/h4-5,7,12,15,18H,2-3,6,8-10H2,1H3,(H,19,21)/t12-,15+/m0/s1
InChIKeyQDVHHZCBYFPHNS-SWLSCSKDSA-N
MW307.82 g/mol
LogP2.27
Rot. Bonds3

About 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide (PubChem CID 102682851) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide
PubChem CID102682851
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H22ClN3O/c1-11-7-13(17)4-5-14(11)19-16(21)10-20-8-12-3-2-6-18-15(12)9-20/h4-5,7,12,15,18H,2-3,6,8-10H2,1H3,(H,19,21)/t12-,15+/m0/s1
InChIKeyQDVHHZCBYFPHNS-SWLSCSKDSA-N
XLogP2.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide (CID 102682851) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide is Cc1cc(Cl)ccc1NC(=O)CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The InChIKey is QDVHHZCBYFPHNS-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-7-13(17)4-5-14(11)19-16(21)10-20-8-12-3-2-6-18-15(12)9-20/h4-5,7,12,15,18H,2-3,6,8-10H2,1H3,(H,19,21)/t12-,15+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide has a molecular weight of 307.82 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 102682851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).