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

C22H27NO — CID 134787045

IUPAC(4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
SMILESCN(Cc1ccccc1)[C@H]1C[C@H]2CCOC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C22H27NO/c1-23(16-18-8-4-2-5-9-18)21-14-20-12-13-24-17-22(20,15-21)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21+,22-/m1/s1
InChIKeyUYQVPGBCBKYWDP-BHIFYINESA-N
MW321.46 g/mol
LogP4.26
Rot. Bonds4

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

(4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine (PubChem CID 134787045) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine.

Molecular Properties

Compound Name(4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
PubChem CID134787045
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
SMILESCN(Cc1ccccc1)[C@H]1C[C@H]2CCOC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C22H27NO/c1-23(16-18-8-4-2-5-9-18)21-14-20-12-13-24-17-22(20,15-21)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21+,22-/m1/s1
InChIKeyUYQVPGBCBKYWDP-BHIFYINESA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

(R)-1-benzyl-2-((R)-2-methoxy-1-phenylethyl)piperidine
CID 16719672
(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
N-[(3S,4aS,6S,7aS)-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-yl]-N-benzyl-1-methylpiperidin-4-amine
CID 134786902
(3S,4aS,6S,7aS)-N-benzyl-N-methyl-3-phenyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-6-amine
CID 132463759
(3S,4aS,6R,7aS)-N-benzyl-N-methyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 132465866
(4aR,6R,7aS)-N-benzyl-N-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 134786564
(4aS,6S,7aS)-N-benzyl-7a-phenyl-N-(2-phenylethyl)-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 134786894
1-benzyl-2-[3-(4-fluorophenyl)oxan-4-yl]-3,6-dihydro-2H-pyridine
CID 142667128
(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole
CID 11984477
methyl N-[(4aR,6R,7aS)-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl]-N-benzylcarbamate
CID 132454198
(4aS,6R,7aS)-N-benzyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 132464132
(4aS,6R,7aS)-N-benzyl-N-(oxetan-3-yl)-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 132464145

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
The IUPAC name of (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine (CID 134787045) is (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine.
What is the SMILES notation for (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
The canonical SMILES for (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine is CN(Cc1ccccc1)[C@H]1C[C@H]2CCOC[C@@]2(c2ccccc2)C1.
What is the InChIKey of (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
The InChIKey is UYQVPGBCBKYWDP-BHIFYINESA-N. The full InChI is InChI=1S/C22H27NO/c1-23(16-18-8-4-2-5-9-18)21-14-20-12-13-24-17-22(20,15-21)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-,21+,22-/m1/s1.
What are the key properties of (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine?
(4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine has a molecular weight of 321.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine is sourced from PubChem (CID 134787045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).