(3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine

C24H31NO — CID 134786275

IUPAC(3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
SMILESCC(C)[C@@H]1C[C@@H]2C[C@@H](NCc3ccccc3)C[C@]2(c2ccccc2)CO1
InChIInChI=1S/C24H31NO/c1-18(2)23-14-21-13-22(25-16-19-9-5-3-6-10-19)15-24(21,17-26-23)20-11-7-4-8-12-20/h3-12,18,21-23,25H,13-17H2,1-2H3/t21-,22+,23-,24+/m0/s1
InChIKeyNCEQKDKXFYTHBZ-UARRHKHWSA-N
MW349.52 g/mol
LogP4.94
Rot. Bonds5

About (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine

(3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine (PubChem CID 134786275) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine.

Molecular Properties

Compound Name(3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
PubChem CID134786275
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
SMILESCC(C)[C@@H]1C[C@@H]2C[C@@H](NCc3ccccc3)C[C@]2(c2ccccc2)CO1
InChIInChI=1S/C24H31NO/c1-18(2)23-14-21-13-22(25-16-19-9-5-3-6-10-19)15-24(21,17-26-23)20-11-7-4-8-12-20/h3-12,18,21-23,25H,13-17H2,1-2H3/t21-,22+,23-,24+/m0/s1
InChIKeyNCEQKDKXFYTHBZ-UARRHKHWSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
The IUPAC name of (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine (CID 134786275) is (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine.
What is the SMILES notation for (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
The canonical SMILES for (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine is CC(C)[C@@H]1C[C@@H]2C[C@@H](NCc3ccccc3)C[C@]2(c2ccccc2)CO1.
What is the InChIKey of (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
The InChIKey is NCEQKDKXFYTHBZ-UARRHKHWSA-N. The full InChI is InChI=1S/C24H31NO/c1-18(2)23-14-21-13-22(25-16-19-9-5-3-6-10-19)15-24(21,17-26-23)20-11-7-4-8-12-20/h3-12,18,21-23,25H,13-17H2,1-2H3/t21-,22+,23-,24+/m0/s1.
What are the key properties of (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
(3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine has a molecular weight of 349.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6R,7aS)-N-benzyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine is sourced from PubChem (CID 134786275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).