(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

C50H56N6O4 — CID 161391128

IUPAC(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
SMILESCOc1cccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)c1.O=C1[C@H](Cc2ccccc2)NC2(CCNCC2)N1Cc1ccccc1
InChIInChI=1S/C29H31N3O3.C21H25N3O/c1-35-25-14-8-13-24(20-25)27(33)31-17-15-29(16-18-31)30-26(19-22-9-4-2-5-10-22)28(34)32(29)21-23-11-6-3-7-12-23;25-20-19(15-17-7-3-1-4-8-17)23-21(11-13-22-14-12-21)24(20)16-18-9-5-2-6-10-18/h2-14,20,26,30H,15-19,21H2,1H3;1-10,19,22-23H,11-16H2/t26-;19-/m00/s1
InChIKeyVSZQSRWXDQVJQU-XKOTXLQXSA-N
MW805.04 g/mol
LogP6.18
Rot. Bonds10

About (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

(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 (PubChem CID 161391128) has the molecular formula C50H56N6O4 and a molecular weight of 805.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161391128
Molecular FormulaC50H56N6O4
Molecular Weight805.04 g/mol
Exact Mass804.44
IUPAC Name(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
SMILESCOc1cccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)c1.O=C1[C@H](Cc2ccccc2)NC2(CCNCC2)N1Cc1ccccc1
InChIInChI=1S/C29H31N3O3.C21H25N3O/c1-35-25-14-8-13-24(20-25)27(33)31-17-15-29(16-18-31)30-26(19-22-9-4-2-5-10-22)28(34)32(29)21-23-11-6-3-7-12-23;25-20-19(15-17-7-3-1-4-8-17)23-21(11-13-22-14-12-21)24(20)16-18-9-5-2-6-10-18/h2-14,20,26,30H,15-19,21H2,1H3;1-10,19,22-23H,11-16H2/t26-;19-/m00/s1
InChIKeyVSZQSRWXDQVJQU-XKOTXLQXSA-N
XLogP6.18
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.04
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716
(2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride
CID 67165911
anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 162164527
(2R)-2-benzyl-4-cyclopropyl-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145714
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183
2-benzyl-8-[2-(4-methoxyphenyl)acetyl]-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164883
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 1360916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)c1.O=C1[C@H](Cc2ccccc2)NC2(CCNCC2)N1Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is VSZQSRWXDQVJQU-XKOTXLQXSA-N. The full InChI is InChI=1S/C29H31N3O3.C21H25N3O/c1-35-25-14-8-13-24(20-25)27(33)31-17-15-29(16-18-31)30-26(19-22-9-4-2-5-10-22)28(34)32(29)21-23-11-6-3-7-12-23;25-20-19(15-17-7-3-1-4-8-17)23-21(11-13-22-14-12-21)24(20)16-18-9-5-2-6-10-18/h2-14,20,26,30H,15-19,21H2,1H3;1-10,19,22-23H,11-16H2/t26-;19-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 805.04 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161391128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).