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

C28H29ClN4O2 — CID 93145659

IUPAC(2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C(c1ccccc1Cl)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2CCc1ccccn1
InChIInChI=1S/C28H29ClN4O2/c29-24-12-5-4-11-23(24)26(34)32-18-14-28(15-19-32)31-25(20-21-8-2-1-3-9-21)27(35)33(28)17-13-22-10-6-7-16-30-22/h1-12,16,25,31H,13-15,17-20H2/t25-/m0/s1
InChIKeyIXDWFIKCTRPTPS-VWLOTQADSA-N
MW489.02 g/mol
LogP3.95
Rot. Bonds6

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

(2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145659) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145659
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name(2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C(c1ccccc1Cl)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2CCc1ccccn1
InChIInChI=1S/C28H29ClN4O2/c29-24-12-5-4-11-23(24)26(34)32-18-14-28(15-19-32)31-25(20-21-8-2-1-3-9-21)27(35)33(28)17-13-22-10-6-7-16-30-22/h1-12,16,25,31H,13-15,17-20H2/t25-/m0/s1
InChIKeyIXDWFIKCTRPTPS-VWLOTQADSA-N
XLogP3.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-benzyl-4-butyl-8-[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293332
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
6-(2-chlorobenzoyl)-N-(2-pyridin-2-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165512
4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293769
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183
ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 91387809
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
8-(2-chlorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668800
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145659) is (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one is O=C(c1ccccc1Cl)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2CCc1ccccn1.
What is the InChIKey of (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is IXDWFIKCTRPTPS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c29-24-12-5-4-11-23(24)26(34)32-18-14-28(15-19-32)31-25(20-21-8-2-1-3-9-21)27(35)33(28)17-13-22-10-6-7-16-30-22/h1-12,16,25,31H,13-15,17-20H2/t25-/m0/s1.
What are the key properties of (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 489.02 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-8-(2-chlorobenzoyl)-4-(2-pyridin-2-ylethyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).