N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

C28H38N4O2 — CID 110152316

IUPACN-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC1(O)CCN(c3ccc(C)cc3)CC1)C2
InChIInChI=1S/C28H38N4O2/c1-21-8-10-24(11-9-21)31-16-13-27(34,14-17-31)19-32-20-28(30-22(2)33)18-29-15-12-25(28)26(32)23-6-4-3-5-7-23/h3-11,25-26,29,34H,12-20H2,1-2H3,(H,30,33)/t25-,26-,28-/m1/s1
InChIKeyYYPUZAZUUIDXSJ-STROYTFGSA-N
MW462.64 g/mol
LogP2.87
Rot. Bonds5

About N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide

N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110152316) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110152316
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC1(O)CCN(c3ccc(C)cc3)CC1)C2
InChIInChI=1S/C28H38N4O2/c1-21-8-10-24(11-9-21)31-16-13-27(34,14-17-31)19-32-20-28(30-22(2)33)18-29-15-12-25(28)26(32)23-6-4-3-5-7-23/h3-11,25-26,29,34H,12-20H2,1-2H3,(H,30,33)/t25-,26-,28-/m1/s1
InChIKeyYYPUZAZUUIDXSJ-STROYTFGSA-N
XLogP2.87
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 110152316) is N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC1(O)CCN(c3ccc(C)cc3)CC1)C2.
What is the InChIKey of N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is YYPUZAZUUIDXSJ-STROYTFGSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-21-8-10-24(11-9-21)31-16-13-27(34,14-17-31)19-32-20-28(30-22(2)33)18-29-15-12-25(28)26(32)23-6-4-3-5-7-23/h3-11,25-26,29,34H,12-20H2,1-2H3,(H,30,33)/t25-,26-,28-/m1/s1.
What are the key properties of N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 462.64 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aR,7aR)-2-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]-1-phenyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110152316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).