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

C26H41Cl2NO — CID 71583190

IUPAC(1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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)c3Cl)CC[C@]12C
InChIInChI=1S/C26H41Cl2NO/c1-17(2)8-6-9-18(3)20-12-14-26(5)24(30)22(13-15-25(20,26)4)29-16-19-10-7-11-21(27)23(19)28/h7,10-11,17-18,20,22,24,29-30H,6,8-9,12-16H2,1-5H3/t18-,20-,22+,24+,25-,26+/m1/s1
InChIKeyPUWITTDFHMVFTM-ZDDIXMJPSA-N
MW454.53 g/mol
LogP7.49
Rot. Bonds8

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

(1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71583190) has the molecular formula C26H41Cl2NO and a molecular weight of 454.53 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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,4R,5S,7aR)-5-[(2,3-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71583190
Molecular FormulaC26H41Cl2NO
Molecular Weight454.53 g/mol
Exact Mass453.26
IUPAC Name(1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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)c3Cl)CC[C@]12C
InChIInChI=1S/C26H41Cl2NO/c1-17(2)8-6-9-18(3)20-12-14-26(5)24(30)22(13-15-25(20,26)4)29-16-19-10-7-11-21(27)23(19)28/h7,10-11,17-18,20,22,24,29-30H,6,8-9,12-16H2,1-5H3/t18-,20-,22+,24+,25-,26+/m1/s1
InChIKeyPUWITTDFHMVFTM-ZDDIXMJPSA-N
XLogP7.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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,4R,5S,7aR)-5-[(2,3-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71583190) is (1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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)c3Cl)CC[C@]12C.
What is the InChIKey of (1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is PUWITTDFHMVFTM-ZDDIXMJPSA-N. The full InChI is InChI=1S/C26H41Cl2NO/c1-17(2)8-6-9-18(3)20-12-14-26(5)24(30)22(13-15-25(20,26)4)29-16-19-10-7-11-21(27)23(19)28/h7,10-11,17-18,20,22,24,29-30H,6,8-9,12-16H2,1-5H3/t18-,20-,22+,24+,25-,26+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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 454.53 g/mol, XLogP of 7.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,5S,7aR)-5-[(2,3-dichlorophenyl)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 71583190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).