cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol

C23H39NO2 — CID 88981978

IUPACcis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
SMILESC=C1CCC2[C@H](CO)C(C3CC[C@H](O)C[C@@H]3CN3CCCC3)CC[C@]12C
InChIInChI=1S/C23H39NO2/c1-16-5-8-22-21(15-25)20(9-10-23(16,22)2)19-7-6-18(26)13-17(19)14-24-11-3-4-12-24/h17-22,25-26H,1,3-15H2,2H3/t17-,18+,19?,20?,21-,22?,23-/m1/s1
InChIKeyLPHDRDIEIAEERZ-HPBIJLGTSA-N
MW361.57 g/mol
LogP3.85
Rot. Bonds4

About cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol

cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol (PubChem CID 88981978) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
PubChem CID88981978
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Namecis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
SMILESC=C1CCC2[C@H](CO)C(C3CC[C@H](O)C[C@@H]3CN3CCCC3)CC[C@]12C
InChIInChI=1S/C23H39NO2/c1-16-5-8-22-21(15-25)20(9-10-23(16,22)2)19-7-6-18(26)13-17(19)14-24-11-3-4-12-24/h17-22,25-26H,1,3-15H2,2H3/t17-,18+,19?,20?,21-,22?,23-/m1/s1
InChIKeyLPHDRDIEIAEERZ-HPBIJLGTSA-N
XLogP3.85
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol?
The IUPAC name of cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol (CID 88981978) is cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol is C=C1CCC2[C@H](CO)C(C3CC[C@H](O)C[C@@H]3CN3CCCC3)CC[C@]12C.
What is the InChIKey of cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol?
The InChIKey is LPHDRDIEIAEERZ-HPBIJLGTSA-N. The full InChI is InChI=1S/C23H39NO2/c1-16-5-8-22-21(15-25)20(9-10-23(16,22)2)19-7-6-18(26)13-17(19)14-24-11-3-4-12-24/h17-22,25-26H,1,3-15H2,2H3/t17-,18+,19?,20?,21-,22?,23-/m1/s1.
What are the key properties of cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol?
cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol has a molecular weight of 361.57 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol is sourced from PubChem (CID 88981978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).