(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol

C24H41NO2 — CID 66838145

IUPAC(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol
SMILESC=C1CCC2C1CCC([C@@]1(C)CC[C@H](O)C[C@@H]1CO)[C@H]2CNCC1CC1C
InChIInChI=1S/C24H41NO2/c1-15-4-5-21-20(15)6-7-23(22(21)13-25-12-17-10-16(17)2)24(3)9-8-19(27)11-18(24)14-26/h16-23,25-27H,1,4-14H2,2-3H3/t16?,17?,18-,19+,20?,21?,22+,23?,24+/m1/s1
InChIKeyLSLMOKLWWVJJRK-UCLHTHDKSA-N
MW375.60 g/mol
LogP4.00
Rot. Bonds6

About (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol

(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol (PubChem CID 66838145) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol
PubChem CID66838145
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol
SMILESC=C1CCC2C1CCC([C@@]1(C)CC[C@H](O)C[C@@H]1CO)[C@H]2CNCC1CC1C
InChIInChI=1S/C24H41NO2/c1-15-4-5-21-20(15)6-7-23(22(21)13-25-12-17-10-16(17)2)24(3)9-8-19(27)11-18(24)14-26/h16-23,25-27H,1,4-14H2,2-3H3/t16?,17?,18-,19+,20?,21?,22+,23?,24+/m1/s1
InChIKeyLSLMOKLWWVJJRK-UCLHTHDKSA-N
XLogP4.00
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol with MolForge

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Related Compounds

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 86273708
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123360673
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcyanamide
CID 86269918
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-ethylurea
CID 90423314
azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
CID 11177418
(1S,3S,4R)-4-[(4aR,5S,6S,8aS)-5-(hydroxymethyl)-1,4,4a,5,6,7,8,8a-octahydroindeno[2,1-d]pyrazol-6-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86274678
(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
CID 86274433
(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(1H-pyrrol-2-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11442628

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol (CID 66838145) is (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol is C=C1CCC2C1CCC([C@@]1(C)CC[C@H](O)C[C@@H]1CO)[C@H]2CNCC1CC1C.
What is the InChIKey of (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol?
The InChIKey is LSLMOKLWWVJJRK-UCLHTHDKSA-N. The full InChI is InChI=1S/C24H41NO2/c1-15-4-5-21-20(15)6-7-23(22(21)13-25-12-17-10-16(17)2)24(3)9-8-19(27)11-18(24)14-26/h16-23,25-27H,1,4-14H2,2-3H3/t16?,17?,18-,19+,20?,21?,22+,23?,24+/m1/s1.
What are the key properties of (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol?
(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol has a molecular weight of 375.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 66838145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).