(2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

C26H31N5O4 — CID 30545645

IUPAC(2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCCCN1C(=O)C[C@H](C(=O)NNc2nc3ccccc3c(=O)n2CC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H31N5O4/c1-4-6-15-31-22(32)16-20(23(31)17-11-13-18(35-3)14-12-17)24(33)28-29-26-27-21-10-8-7-9-19(21)25(34)30(26)5-2/h7-14,20,23H,4-6,15-16H2,1-3H3,(H,27,29)(H,28,33)/t20-,23+/m0/s1
InChIKeyZZSZSRMRGAVQBA-NZQKXSOJSA-N
MW477.57 g/mol
LogP3.26
Rot. Bonds9

About (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

(2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 30545645) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID30545645
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name(2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCCCN1C(=O)C[C@H](C(=O)NNc2nc3ccccc3c(=O)n2CC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H31N5O4/c1-4-6-15-31-22(32)16-20(23(31)17-11-13-18(35-3)14-12-17)24(33)28-29-26-27-21-10-8-7-9-19(21)25(34)30(26)5-2/h7-14,20,23H,4-6,15-16H2,1-3H3,(H,27,29)(H,28,33)/t20-,23+/m0/s1
InChIKeyZZSZSRMRGAVQBA-NZQKXSOJSA-N
XLogP3.26
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
N'-[1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-methylindole-3-carbohydrazide
CID 24644365
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086
1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46636225
1-butyl-N-ethyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134005728
1-butyl-N-(4-ethylphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18224722
4-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)cyclohexane-1-carbohydrazide
CID 17475140
1-butyl-2-(4-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 18164671

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 30545645) is (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is CCCCN1C(=O)C[C@H](C(=O)NNc2nc3ccccc3c(=O)n2CC)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is ZZSZSRMRGAVQBA-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-4-6-15-31-22(32)16-20(23(31)17-11-13-18(35-3)14-12-17)24(33)28-29-26-27-21-10-8-7-9-19(21)25(34)30(26)5-2/h7-14,20,23H,4-6,15-16H2,1-3H3,(H,27,29)(H,28,33)/t20-,23+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
(2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 477.57 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 30545645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).