(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane

C25H34N2O — CID 57118606

IUPAC(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(C(C)C)cc1[C@@H]1CC[C@]2(CCCNC2c2ccccc2)NC1
InChIInChI=1S/C25H34N2O/c1-18(2)20-10-11-23(28-3)22(16-20)21-12-14-25(27-17-21)13-7-15-26-24(25)19-8-5-4-6-9-19/h4-6,8-11,16,18,21,24,26-27H,7,12-15,17H2,1-3H3/t21-,24?,25+/m1/s1
InChIKeyAECYKYWHXQODOZ-PIHPCUNDSA-N
MW378.56 g/mol
LogP5.15
Rot. Bonds4

About (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane

(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane (PubChem CID 57118606) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
PubChem CID57118606
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(C(C)C)cc1[C@@H]1CC[C@]2(CCCNC2c2ccccc2)NC1
InChIInChI=1S/C25H34N2O/c1-18(2)20-10-11-23(28-3)22(16-20)21-12-14-25(27-17-21)13-7-15-26-24(25)19-8-5-4-6-9-19/h4-6,8-11,16,18,21,24,26-27H,7,12-15,17H2,1-3H3/t21-,24?,25+/m1/s1
InChIKeyAECYKYWHXQODOZ-PIHPCUNDSA-N
XLogP5.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
CID 57023570
2-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
CID 54151733
3-(2-methoxy-5-propan-2-ylphenyl)azetidine
CID 82283096
(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70231803
3-(2-methoxy-5-propan-2-ylphenyl)pyrrolidin-2-one
CID 82129058
(3S,5R,10S)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 57283437
2-[5-(1-fluoroethyl)-2-methoxyphenyl]pyrrolidine
CID 84688515
2-cyclopropyl-4-(difluoromethyl)-1-methoxybenzene
CID 151172035
(10S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70300409
(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride
CID 70290574
(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 67820435
(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
The IUPAC name of (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane (CID 57118606) is (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane is COc1ccc(C(C)C)cc1[C@@H]1CC[C@]2(CCCNC2c2ccccc2)NC1.
What is the InChIKey of (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
The InChIKey is AECYKYWHXQODOZ-PIHPCUNDSA-N. The full InChI is InChI=1S/C25H34N2O/c1-18(2)20-10-11-23(28-3)22(16-20)21-12-14-25(27-17-21)13-7-15-26-24(25)19-8-5-4-6-9-19/h4-6,8-11,16,18,21,24,26-27H,7,12-15,17H2,1-3H3/t21-,24?,25+/m1/s1.
What are the key properties of (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane has a molecular weight of 378.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 57118606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).