N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C24H35N3O3 — CID 172672775

IUPACN-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)C3(c4ccccc4)CCN(C)CC3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C24H35N3O3/c1-17(28)25-21-13-18-15-27(16-19(18)14-22(21)30-3)23(29)24(9-11-26(2)12-10-24)20-7-5-4-6-8-20/h4-8,18-19,21-22H,9-16H2,1-3H3,(H,25,28)/t18-,19+,21-,22-/m1/s1
InChIKeyBUHGADHZPLDCDG-NPDDRXJXSA-N
MW413.56 g/mol
LogP2.04
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172672775) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172672775
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)C3(c4ccccc4)CCN(C)CC3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C24H35N3O3/c1-17(28)25-21-13-18-15-27(16-19(18)14-22(21)30-3)23(29)24(9-11-26(2)12-10-24)20-7-5-4-6-8-20/h4-8,18-19,21-22H,9-16H2,1-3H3,(H,25,28)/t18-,19+,21-,22-/m1/s1
InChIKeyBUHGADHZPLDCDG-NPDDRXJXSA-N
XLogP2.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172672775) is N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(C(=O)C3(c4ccccc4)CCN(C)CC3)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is BUHGADHZPLDCDG-NPDDRXJXSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-17(28)25-21-13-18-15-27(16-19(18)14-22(21)30-3)23(29)24(9-11-26(2)12-10-24)20-7-5-4-6-8-20/h4-8,18-19,21-22H,9-16H2,1-3H3,(H,25,28)/t18-,19+,21-,22-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 413.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(1-methyl-4-phenylpiperidine-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172672775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).