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

C33H49NO — CID 71583303

IUPAC(1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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](N(Cc3ccccc3)Cc3ccccc3)CC[C@]12C
InChIInChI=1S/C33H49NO/c1-25(2)13-12-14-26(3)29-19-21-33(5)31(35)30(20-22-32(29,33)4)34(23-27-15-8-6-9-16-27)24-28-17-10-7-11-18-28/h6-11,15-18,25-26,29-31,35H,12-14,19-24H2,1-5H3/t26-,29-,30+,31+,32-,33+/m1/s1
InChIKeyITPTXDSAPQUGKF-TUCWNJAESA-N
MW475.76 g/mol
LogP8.10
Rot. Bonds10

About (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71583303) has the molecular formula C33H49NO and a molecular weight of 475.76 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71583303
Molecular FormulaC33H49NO
Molecular Weight475.76 g/mol
Exact Mass475.38
IUPAC Name(1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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](N(Cc3ccccc3)Cc3ccccc3)CC[C@]12C
InChIInChI=1S/C33H49NO/c1-25(2)13-12-14-26(3)29-19-21-33(5)31(35)30(20-22-32(29,33)4)34(23-27-15-8-6-9-16-27)24-28-17-10-7-11-18-28/h6-11,15-18,25-26,29-31,35H,12-14,19-24H2,1-5H3/t26-,29-,30+,31+,32-,33+/m1/s1
InChIKeyITPTXDSAPQUGKF-TUCWNJAESA-N
XLogP8.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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

1'-(2-Hydroxy-1,2,3,4-tetrahydronaphth-3-yl)spiro(1H-indene-1,4'-piperidine)
CID 3083476
(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,4R,5S,7aR)-5-[benzyl(methyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583302
(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583304
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156013180
(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,2R,3R,4R)-3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 100926382
(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol
CID 134955774
3-[2-(Dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134972024
(3S,14R)-17-[4-(benzylamino)-1,5-dimethyl-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 475717
1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 562468
18-(Benzylamino)-3-[benzyl(methyl)amino]pregnan-20-ol
CID 91699603

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71583303) is (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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-(dibenzylamino)-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-(dibenzylamino)-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](N(Cc3ccccc3)Cc3ccccc3)CC[C@]12C.
What is the InChIKey of (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is ITPTXDSAPQUGKF-TUCWNJAESA-N. The full InChI is InChI=1S/C33H49NO/c1-25(2)13-12-14-26(3)29-19-21-33(5)31(35)30(20-22-32(29,33)4)34(23-27-15-8-6-9-16-27)24-28-17-10-7-11-18-28/h6-11,15-18,25-26,29-31,35H,12-14,19-24H2,1-5H3/t26-,29-,30+,31+,32-,33+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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-(dibenzylamino)-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 475.76 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-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 71583303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).