10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C33H40N2O2 — CID 123192548

IUPAC10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCCCCN1CCC2(C)c3cc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)ccc3CC1C2C
InChIInChI=1S/C33H40N2O2/c1-4-5-19-35-20-17-33(3)23(2)31(35)22-27-10-11-28(21-30(27)33)32(37)34-18-16-24-6-8-25(9-7-24)26-12-14-29(36)15-13-26/h6-15,21,23,31,36H,4-5,16-20,22H2,1-3H3,(H,34,37)
InChIKeyYEXRTSFQLZYHCZ-UHFFFAOYSA-N
MW496.70 g/mol
LogP6.36
Rot. Bonds8

About 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 123192548) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
PubChem CID123192548
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
SMILESCCCCN1CCC2(C)c3cc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)ccc3CC1C2C
InChIInChI=1S/C33H40N2O2/c1-4-5-19-35-20-17-33(3)23(2)31(35)22-27-10-11-28(21-30(27)33)32(37)34-18-16-24-6-8-25(9-7-24)26-12-14-29(36)15-13-26/h6-15,21,23,31,36H,4-5,16-20,22H2,1-3H3,(H,34,37)
InChIKeyYEXRTSFQLZYHCZ-UHFFFAOYSA-N
XLogP6.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 130287805
(1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 157309645
10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443230
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 139326276
(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 67415236
(1S,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(5-phenyl-2-pyridinyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 71579829
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
(1R,9R,13R)-10-hex-5-enyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10640564
(1S,13R)-10-hex-5-enyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10108790
(1S,9S,13S)-10-(3-fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 134611799
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1R,9S,13R)-10-[2-(4-methoxyphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048361

Frequently Asked Questions

What is the IUPAC name of 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 123192548) is 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CCCCN1CCC2(C)c3cc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)ccc3CC1C2C.
What is the InChIKey of 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
The InChIKey is YEXRTSFQLZYHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-4-5-19-35-20-17-33(3)23(2)31(35)22-27-10-11-28(21-30(27)33)32(37)34-18-16-24-6-8-25(9-7-24)26-12-14-29(36)15-13-26/h6-15,21,23,31,36H,4-5,16-20,22H2,1-3H3,(H,34,37).
What are the key properties of 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?
10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 496.70 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 123192548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).