benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate

C24H25ClN4O3 — CID 144686909

IUPACbenzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](n2c([C@@H]3CCCN3)nc3cccc(Cl)c3c2=O)C1
InChIInChI=1S/C24H25ClN4O3/c25-18-8-4-9-19-21(18)23(30)29(22(27-19)20-10-5-12-26-20)17-11-13-28(14-17)24(31)32-15-16-6-2-1-3-7-16/h1-4,6-9,17,20,26H,5,10-15H2/t17-,20-/m0/s1
InChIKeyQZOXGUPJHAFYPG-PXNSSMCTSA-N
MW452.94 g/mol
LogP4.06
Rot. Bonds4

About benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate

benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 144686909) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate
PubChem CID144686909
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Namebenzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](n2c([C@@H]3CCCN3)nc3cccc(Cl)c3c2=O)C1
InChIInChI=1S/C24H25ClN4O3/c25-18-8-4-9-19-21(18)23(30)29(22(27-19)20-10-5-12-26-20)17-11-13-28(14-17)24(31)32-15-16-6-2-1-3-7-16/h1-4,6-9,17,20,26H,5,10-15H2/t17-,20-/m0/s1
InChIKeyQZOXGUPJHAFYPG-PXNSSMCTSA-N
XLogP4.06
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118578181
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CID 97170825

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate (CID 144686909) is benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](n2c([C@@H]3CCCN3)nc3cccc(Cl)c3c2=O)C1.
What is the InChIKey of benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is QZOXGUPJHAFYPG-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c25-18-8-4-9-19-21(18)23(30)29(22(27-19)20-10-5-12-26-20)17-11-13-28(14-17)24(31)32-15-16-6-2-1-3-7-16/h1-4,6-9,17,20,26H,5,10-15H2/t17-,20-/m0/s1.
What are the key properties of benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[5-chloro-4-oxo-2-[(2S)-pyrrolidin-2-yl]quinazolin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144686909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).