3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine

C25H31NO — CID 155691341

IUPAC3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(C2C=C3C(=CC2)CC2(CCC(OC)CC2)C3(C)C)c1
InChIInChI=1S/C25H31NO/c1-5-6-18-13-21(17-26-16-18)19-7-8-20-15-25(24(2,3)23(20)14-19)11-9-22(27-4)10-12-25/h8,13-14,16-17,19,22H,7,9-12,15H2,1-4H3
InChIKeyCWQVXABOOAONIN-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.80
Rot. Bonds2

About 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine

3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine (PubChem CID 155691341) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine.

Molecular Properties

Compound Name3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
PubChem CID155691341
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(C2C=C3C(=CC2)CC2(CCC(OC)CC2)C3(C)C)c1
InChIInChI=1S/C25H31NO/c1-5-6-18-13-21(17-26-16-18)19-7-8-20-15-25(24(2,3)23(20)14-19)11-9-22(27-4)10-12-25/h8,13-14,16-17,19,22H,7,9-12,15H2,1-4H3
InChIKeyCWQVXABOOAONIN-UHFFFAOYSA-N
XLogP5.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
The IUPAC name of 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine (CID 155691341) is 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine.
What is the SMILES notation for 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
The canonical SMILES for 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine is CC#Cc1cncc(C2C=C3C(=CC2)CC2(CCC(OC)CC2)C3(C)C)c1.
What is the InChIKey of 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
The InChIKey is CWQVXABOOAONIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO/c1-5-6-18-13-21(17-26-16-18)19-7-8-20-15-25(24(2,3)23(20)14-19)11-9-22(27-4)10-12-25/h8,13-14,16-17,19,22H,7,9-12,15H2,1-4H3.
What are the key properties of 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine has a molecular weight of 361.53 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine is sourced from PubChem (CID 155691341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).