2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one

C36H36N2O5 — CID 24953455

IUPAC2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)C(=O)N(C(c2ccccc2)c2ccccc2)C3c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C36H36N2O5/c1-41-29-23-28(24-30(42-2)32(29)43-3)34(39)37-21-19-36(20-22-37)33(27-17-11-6-12-18-27)38(35(36)40)31(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,23-24,31,33H,19-22H2,1-3H3
InChIKeyMKWDJAUBRUENTQ-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.31
Rot. Bonds8

About 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one

2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 24953455) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID24953455
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)C(=O)N(C(c2ccccc2)c2ccccc2)C3c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C36H36N2O5/c1-41-29-23-28(24-30(42-2)32(29)43-3)34(39)37-21-19-36(20-22-37)33(27-17-11-6-12-18-27)38(35(36)40)31(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,23-24,31,33H,19-22H2,1-3H3
InChIKeyMKWDJAUBRUENTQ-UHFFFAOYSA-N
XLogP6.31
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 24952749
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157318734
[4-(2-phenoxyethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 27846975
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
[3,4,5-triacetyloxy-6-[[4-[[3-oxo-1-[4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 25002930
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
[3-(4-hydroxyphenyl)-2-(4-methylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 143643962

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one (CID 24953455) is 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one is COc1cc(C(=O)N2CCC3(CC2)C(=O)N(C(c2ccccc2)c2ccccc2)C3c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is MKWDJAUBRUENTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-41-29-23-28(24-30(42-2)32(29)43-3)34(39)37-21-19-36(20-22-37)33(27-17-11-6-12-18-27)38(35(36)40)31(25-13-7-4-8-14-25)26-15-9-5-10-16-26/h4-18,23-24,31,33H,19-22H2,1-3H3.
What are the key properties of 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 576.69 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 24953455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).