(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

C28H28ClN3O2 — CID 67165685

IUPAC(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c29-24-13-11-23(12-14-24)26(33)31-17-15-28(16-18-31)30-25(19-21-7-3-1-4-8-21)27(34)32(28)20-22-9-5-2-6-10-22/h1-14,25,30H,15-20H2/t25-/m0/s1
InChIKeyNVZQVNUJCMONJS-VWLOTQADSA-N
MW474.00 g/mol
LogP4.52
Rot. Bonds5

About (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67165685) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67165685
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C28H28ClN3O2/c29-24-13-11-23(12-14-24)26(33)31-17-15-28(16-18-31)30-25(19-21-7-3-1-4-8-21)27(34)32(28)20-22-9-5-2-6-10-22/h1-14,25,30H,15-20H2/t25-/m0/s1
InChIKeyNVZQVNUJCMONJS-VWLOTQADSA-N
XLogP4.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 91387809
(2R)-2-benzyl-4-cyclopropyl-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145714

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 67165685) is (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is O=C(c1ccc(Cl)cc1)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is NVZQVNUJCMONJS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c29-24-13-11-23(12-14-24)26(33)31-17-15-28(16-18-31)30-25(19-21-7-3-1-4-8-21)27(34)32(28)20-22-9-5-2-6-10-22/h1-14,25,30H,15-20H2/t25-/m0/s1.
What are the key properties of (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 474.00 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67165685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).