(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane

C26H36N2O — CID 57023570

IUPAC(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(C(C)(C)C)cc1[C@@H]1CC[C@]2(CCCNC2c2ccccc2)NC1
InChIInChI=1S/C26H36N2O/c1-25(2,3)21-11-12-23(29-4)22(17-21)20-13-15-26(28-18-20)14-8-16-27-24(26)19-9-6-5-7-10-19/h5-7,9-12,17,20,24,27-28H,8,13-16,18H2,1-4H3/t20-,24?,26+/m1/s1
InChIKeyIBADPMUQXDKQSV-BJKPWLCLSA-N
MW392.59 g/mol
LogP5.32
Rot. Bonds3

About (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane

(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane (PubChem CID 57023570) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
PubChem CID57023570
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
SMILESCOc1ccc(C(C)(C)C)cc1[C@@H]1CC[C@]2(CCCNC2c2ccccc2)NC1
InChIInChI=1S/C26H36N2O/c1-25(2,3)21-11-12-23(29-4)22(17-21)20-13-15-26(28-18-20)14-8-16-27-24(26)19-9-6-5-7-10-19/h5-7,9-12,17,20,24,27-28H,8,13-16,18H2,1-4H3/t20-,24?,26+/m1/s1
InChIKeyIBADPMUQXDKQSV-BJKPWLCLSA-N
XLogP5.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6R)-3-(2-methoxy-5-propan-2-ylphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane
CID 57118606
(3R,5S,10S)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70231803
4-(5-tert-butyl-2-methoxyphenyl)azepane
CID 82302415
(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-[4-methoxy-3-(10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl)phenyl]propanoic acid
CID 54151733
3-(5-tert-butyl-2-methoxyphenyl)pyrrolidine-2,5-dione
CID 82121676
(3S,5R,10S)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decan-2-one;hydrochloride
CID 70290574
(10S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
CID 70300409
2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidine
CID 77131939
(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810
(2R,3R)-2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine
CID 67820452
2-benzhydryl-N-(5-tert-butyl-2-methoxyphenyl)piperidin-3-amine
CID 19012806

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
The IUPAC name of (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane (CID 57023570) is (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane is COc1ccc(C(C)(C)C)cc1[C@@H]1CC[C@]2(CCCNC2c2ccccc2)NC1.
What is the InChIKey of (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
The InChIKey is IBADPMUQXDKQSV-BJKPWLCLSA-N. The full InChI is InChI=1S/C26H36N2O/c1-25(2,3)21-11-12-23(29-4)22(17-21)20-13-15-26(28-18-20)14-8-16-27-24(26)19-9-6-5-7-10-19/h5-7,9-12,17,20,24,27-28H,8,13-16,18H2,1-4H3/t20-,24?,26+/m1/s1.
What are the key properties of (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane?
(3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane has a molecular weight of 392.59 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(5-tert-butyl-2-methoxyphenyl)-7-phenyl-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 57023570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).