(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

C26H42ClNO — CID 71582968

IUPAC(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3cccc(Cl)c3)CC[C@]12C
InChIInChI=1S/C26H42ClNO/c1-18(2)8-6-9-19(3)22-12-14-26(5)24(29)23(13-15-25(22,26)4)28-17-20-10-7-11-21(27)16-20/h7,10-11,16,18-19,22-24,28-29H,6,8-9,12-15,17H2,1-5H3/t19-,22-,23+,24-,25-,26+/m1/s1
InChIKeyXLTRIZPFRLTWED-DQTYAKANSA-N
MW420.08 g/mol
LogP6.84
Rot. Bonds8

About (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71582968) has the molecular formula C26H42ClNO and a molecular weight of 420.08 g/mol. Its IUPAC name is (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71582968
Molecular FormulaC26H42ClNO
Molecular Weight420.08 g/mol
Exact Mass419.30
IUPAC Name(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3cccc(Cl)c3)CC[C@]12C
InChIInChI=1S/C26H42ClNO/c1-18(2)8-6-9-19(3)22-12-14-26(5)24(29)23(13-15-25(22,26)4)28-17-20-10-7-11-21(27)16-20/h7,10-11,16,18-19,22-24,28-29H,6,8-9,12-15,17H2,1-5H3/t19-,22-,23+,24-,25-,26+/m1/s1
InChIKeyXLTRIZPFRLTWED-DQTYAKANSA-N
XLogP6.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71582968) is (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3cccc(Cl)c3)CC[C@]12C.
What is the InChIKey of (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is XLTRIZPFRLTWED-DQTYAKANSA-N. The full InChI is InChI=1S/C26H42ClNO/c1-18(2)8-6-9-19(3)22-12-14-26(5)24(29)23(13-15-25(22,26)4)28-17-20-10-7-11-21(27)16-20/h7,10-11,16,18-19,22-24,28-29H,6,8-9,12-15,17H2,1-5H3/t19-,22-,23+,24-,25-,26+/m1/s1.
What are the key properties of (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 420.08 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 71582968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).