[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C23H29N3O4 — CID 135753997

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)CC1=O
InChIInChI=1S/C23H29N3O4/c1-13-7-6-10-19(14(13)2)26-12-16(11-20(26)27)23(29)30-15(3)21-24-18-9-5-4-8-17(18)22(28)25-21/h4-5,8-9,13-16,19H,6-7,10-12H2,1-3H3,(H,24,25,28)/t13-,14-,15+,16-,19+/m1/s1
InChIKeyZBCLZLORLPFDRC-FDQIELQPSA-N
MW411.50 g/mol
LogP3.20
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 135753997) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID135753997
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)CC1=O
InChIInChI=1S/C23H29N3O4/c1-13-7-6-10-19(14(13)2)26-12-16(11-20(26)27)23(29)30-15(3)21-24-18-9-5-4-8-17(18)22(28)25-21/h4-5,8-9,13-16,19H,6-7,10-12H2,1-3H3,(H,24,25,28)/t13-,14-,15+,16-,19+/m1/s1
InChIKeyZBCLZLORLPFDRC-FDQIELQPSA-N
XLogP3.20
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 135753997) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)CC1=O.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZBCLZLORLPFDRC-FDQIELQPSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-13-7-6-10-19(14(13)2)26-12-16(11-20(26)27)23(29)30-15(3)21-24-18-9-5-4-8-17(18)22(28)25-21/h4-5,8-9,13-16,19H,6-7,10-12H2,1-3H3,(H,24,25,28)/t13-,14-,15+,16-,19+/m1/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 135753997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).