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

C27H45NO — CID 71720763

IUPAC(1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c1C
InChIInChI=1S/C27H45NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24-25,28-29H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,25+,26-,27+/m1/s1
InChIKeyLAYFRXFEQNCPGG-OXSGQLDCSA-N
MW399.66 g/mol
LogP7.12
Rot. Bonds7

About (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-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-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71720763) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-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-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71720763
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name(1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c1C
InChIInChI=1S/C27H45NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24-25,28-29H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,25+,26-,27+/m1/s1
InChIKeyLAYFRXFEQNCPGG-OXSGQLDCSA-N
XLogP7.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-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
(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163777270
(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
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803
3-(3,5-Dimethylphenylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 604866
5-[4-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838201
5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 89077151
Indan-5-yl(2-methoxycyclohexyl)amine
CID 3126350
1,7,7-Trimethyl-3-phenylaminobicyclo[2.2.1]heptan-2-ol
CID 594965
(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11662856
3,3,5-Trimethyl-5-[(3-propan-2-ylanilino)methyl]cyclohexan-1-ol
CID 53346009
[2-(ethylamino)-9H-fluoren-9-yl]methanol
CID 58372645

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-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-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71720763) is (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-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-dimethylanilino)-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-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is Cc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c1C.
What is the InChIKey of (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is LAYFRXFEQNCPGG-OXSGQLDCSA-N. The full InChI is InChI=1S/C27H45NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24-25,28-29H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,25+,26-,27+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-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-dimethylanilino)-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 399.66 g/mol, XLogP of 7.12, 7 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-dimethylanilino)-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 71720763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).