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

C25H29NO — CID 130444127

IUPAC3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(-c2ccc3c(c2)C(C)(C)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C25H29NO/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/h7-8,13-14,16-17,22H,9-12,15H2,1-4H3
InChIKeySSTUZWMHARUAIW-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.53
Rot. Bonds2

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

3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine (PubChem CID 130444127) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine.

Molecular Properties

Compound Name3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
PubChem CID130444127
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
SMILESCC#Cc1cncc(-c2ccc3c(c2)C(C)(C)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C25H29NO/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/h7-8,13-14,16-17,22H,9-12,15H2,1-4H3
InChIKeySSTUZWMHARUAIW-UHFFFAOYSA-N
XLogP5.53
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 158314859
CID 158314859
CID 139431181
CID 139431181
CID 118592409
CID 118592409
CID 140897845
CID 140897845
CID 57386920
CID 57386920
3-(4'-methoxy-3,3-dimethylspiro[5,6-dihydro-1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
CID 155691341
CID 145059117
CID 145059117
CID 58198178
CID 58198178
CID 145059101
CID 145059101
CID 123961266
CID 123961266
2-(1,4-dimethylcyclohexyl)-2-[2-ethyl-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5-methylimidazol-4-amine
CID 129193955
CID 146324392
CID 146324392

Frequently Asked Questions

What is the IUPAC name of 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
The IUPAC name of 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine (CID 130444127) is 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine.
What is the SMILES notation for 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
The canonical SMILES for 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine is CC#Cc1cncc(-c2ccc3c(c2)C(C)(C)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
The InChIKey is SSTUZWMHARUAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO/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/h7-8,13-14,16-17,22H,9-12,15H2,1-4H3.
What are the key properties of 3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine?
3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine has a molecular weight of 359.51 g/mol, XLogP of 5.53, 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[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine is sourced from PubChem (CID 130444127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).