(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

C25H39NO — CID 170043991

IUPAC(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C2CC[C@@H]3CCN2CCCC2)CCCC1O
InChIInChI=1S/C25H39NO/c1-19-20(7-5-9-24(19)27)10-11-21-8-6-15-25(2)22(12-13-23(21)25)14-18-26-16-3-4-17-26/h10-11,22-24,27H,1,3-9,12-18H2,2H3/b20-10-,21-11+/t22-,23?,24?,25?/m1/s1
InChIKeyDLBGBQWGYUWRJI-XIHNCEDRSA-N
MW369.59 g/mol
LogP5.64
Rot. Bonds4

About (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 170043991) has the molecular formula C25H39NO and a molecular weight of 369.59 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
PubChem CID170043991
Molecular FormulaC25H39NO
Molecular Weight369.59 g/mol
Exact Mass369.30
IUPAC Name(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C2CC[C@@H]3CCN2CCCC2)CCCC1O
InChIInChI=1S/C25H39NO/c1-19-20(7-5-9-24(19)27)10-11-21-8-6-15-25(2)22(12-13-23(21)25)14-18-26-16-3-4-17-26/h10-11,22-24,27H,1,3-9,12-18H2,2H3/b20-10-,21-11+/t22-,23?,24?,25?/m1/s1
InChIKeyDLBGBQWGYUWRJI-XIHNCEDRSA-N
XLogP5.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-[(2E)-2-[7a-methyl-1-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043411
(3Z)-3-[(2E)-2-[7a-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methyl-2-methylidenecyclohexan-1-ol
CID 170044088
2-[7a-methyl-4-[2-(3-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
CID 90736483
1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine
CID 170045186
(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142600853
2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
CID 89191868
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 89078727
3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol
CID 170044296
(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043888
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 59061874
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
CID 143259353
(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The IUPAC name of (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (CID 170043991) is (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The canonical SMILES for (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCCC3(C)C2CC[C@@H]3CCN2CCCC2)CCCC1O.
What is the InChIKey of (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The InChIKey is DLBGBQWGYUWRJI-XIHNCEDRSA-N. The full InChI is InChI=1S/C25H39NO/c1-19-20(7-5-9-24(19)27)10-11-21-8-6-15-25(2)22(12-13-23(21)25)14-18-26-16-3-4-17-26/h10-11,22-24,27H,1,3-9,12-18H2,2H3/b20-10-,21-11+/t22-,23?,24?,25?/m1/s1.
What are the key properties of (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 369.59 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 170043991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).