(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one

C27H39N3O2 — CID 130251739

IUPAC(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
SMILESCOc1ccc(CN2CCC[C@](c3ccccc3)(N(C)C)CCN(CC(C)C)C2=O)cc1
InChIInChI=1S/C27H39N3O2/c1-22(2)20-30-19-17-27(28(3)4,24-10-7-6-8-11-24)16-9-18-29(26(30)31)21-23-12-14-25(32-5)15-13-23/h6-8,10-15,22H,9,16-21H2,1-5H3/t27-/m0/s1
InChIKeyVDFSJRWCCGUFSD-MHZLTWQESA-N
MW437.63 g/mol
LogP5.22
Rot. Bonds7

About (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one

(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one (PubChem CID 130251739) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one.

Molecular Properties

Compound Name(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
PubChem CID130251739
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
SMILESCOc1ccc(CN2CCC[C@](c3ccccc3)(N(C)C)CCN(CC(C)C)C2=O)cc1
InChIInChI=1S/C27H39N3O2/c1-22(2)20-30-19-17-27(28(3)4,24-10-7-6-8-11-24)16-9-18-29(26(30)31)21-23-12-14-25(32-5)15-13-23/h6-8,10-15,22H,9,16-21H2,1-5H3/t27-/m0/s1
InChIKeyVDFSJRWCCGUFSD-MHZLTWQESA-N
XLogP5.22
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(dimethylamino)-1-[(1-methoxycyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202569
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202429
8-(dimethylamino)-1-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130222199
8-(dimethylamino)-1-(3-hydroxypropyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202565
8-(dimethylamino)-1-(3-hydroxy-3-methylbutyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202404
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 162216107
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-ylmethyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202575
8-(dimethylamino)-1-(5-methoxy-2-oxopentyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 159230550
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
CID 130247135
1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202413

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?
The IUPAC name of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one (CID 130251739) is (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one.
What is the SMILES notation for (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?
The canonical SMILES for (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one is COc1ccc(CN2CCC[C@](c3ccccc3)(N(C)C)CCN(CC(C)C)C2=O)cc1.
What is the InChIKey of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?
The InChIKey is VDFSJRWCCGUFSD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H39N3O2/c1-22(2)20-30-19-17-27(28(3)4,24-10-7-6-8-11-24)16-9-18-29(26(30)31)21-23-12-14-25(32-5)15-13-23/h6-8,10-15,22H,9,16-21H2,1-5H3/t27-/m0/s1.
What are the key properties of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?
(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one has a molecular weight of 437.63 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one is sourced from PubChem (CID 130251739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).