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

C26H41Cl2NO — CID 71583074

IUPAC(1R,3aR,4S,5S,7aR)-5-[(2,4-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](NCc3ccc(Cl)cc3Cl)CC[C@]12C
InChIInChI=1S/C26H41Cl2NO/c1-17(2)7-6-8-18(3)21-11-13-26(5)24(30)23(12-14-25(21,26)4)29-16-19-9-10-20(27)15-22(19)28/h9-10,15,17-18,21,23-24,29-30H,6-8,11-14,16H2,1-5H3/t18-,21-,23+,24-,25-,26+/m1/s1
InChIKeyQLBCKJMQAOAUPS-AQPLJTQXSA-N
MW454.53 g/mol
LogP7.49
Rot. Bonds8

About (1R,3aR,4S,5S,7aR)-5-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71583074) has the molecular formula C26H41Cl2NO and a molecular weight of 454.53 g/mol. Its IUPAC name is (1R,3aR,4S,5S,7aR)-5-[(2,4-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,4S,5S,7aR)-5-[(2,4-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71583074
Molecular FormulaC26H41Cl2NO
Molecular Weight454.53 g/mol
Exact Mass453.26
IUPAC Name(1R,3aR,4S,5S,7aR)-5-[(2,4-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](NCc3ccc(Cl)cc3Cl)CC[C@]12C
InChIInChI=1S/C26H41Cl2NO/c1-17(2)7-6-8-18(3)21-11-13-26(5)24(30)23(12-14-25(21,26)4)29-16-19-9-10-20(27)15-22(19)28/h9-10,15,17-18,21,23-24,29-30H,6-8,11-14,16H2,1-5H3/t18-,21-,23+,24-,25-,26+/m1/s1
InChIKeyQLBCKJMQAOAUPS-AQPLJTQXSA-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,4S,5S,7aR)-5-[(2,4-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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Related Compounds

(1R,3aR,4R,5S,7aR)-5-(benzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583076
(1R,3aR,4S,5S,7aR)-5-(benzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71582966
(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
(1R,3aR,4S,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 71583075
(1R,3aR,4R,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 71583186
(1R,3aR,4R,5S,7aR)-5-[(2,4-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583189
(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
2-[[1-(2,4-Dichlorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 64929831
2-[(6-Chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)amino]cyclohexan-1-ol
CID 83065461
2-[[(6-Chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)amino]methyl]cyclohexan-1-ol
CID 83067589
1-Cyclopentyl-3-[1-(2,4-dichlorophenyl)ethylamino]propan-2-ol
CID 103157105
3-[[1-(2,4-Dichlorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785894

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,5S,7aR)-5-[(2,4-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,4S,5S,7aR)-5-[(2,4-dichlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71583074) is (1R,3aR,4S,5S,7aR)-5-[(2,4-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,4S,5S,7aR)-5-[(2,4-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,4S,5S,7aR)-5-[(2,4-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](NCc3ccc(Cl)cc3Cl)CC[C@]12C.
What is the InChIKey of (1R,3aR,4S,5S,7aR)-5-[(2,4-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 QLBCKJMQAOAUPS-AQPLJTQXSA-N. The full InChI is InChI=1S/C26H41Cl2NO/c1-17(2)7-6-8-18(3)21-11-13-26(5)24(30)23(12-14-25(21,26)4)29-16-19-9-10-20(27)15-22(19)28/h9-10,15,17-18,21,23-24,29-30H,6-8,11-14,16H2,1-5H3/t18-,21-,23+,24-,25-,26+/m1/s1.
What are the key properties of (1R,3aR,4S,5S,7aR)-5-[(2,4-dichlorophenyl)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-[(2,4-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,4S,5S,7aR)-5-[(2,4-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 71583074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).