N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide

C29H24ClN5O6 — CID 126568313

About N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide

N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide (PubChem CID 126568313) has the molecular formula C29H24ClN5O6 and a molecular weight of 573.99 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide
• PubChem CID: 126568313
• Molecular Formula: C29H24ClN5O6
• Molecular Weight: 573.99 g/mol
• Exact Mass: 573.14
• IUPAC Name: N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide
• SMILES: O=C1Nc2ccc(Cl)cc2[C@@]2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)C2)O1
• InChI: InChI=1S/C29H24ClN5O6/c30-18-7-9-22-20(14-18)29(41-28(40)33-22)10-11-35(15-29)26(38)23(12-16-4-2-1-3-5-16)31-24(36)17-6-8-21-19(13-17)25(37)34-27(39)32-21/h1-9,13-14,23H,10-12,15H2,(H,31,36)(H,33,40)(H2,32,34,37,39)/t23-,29-/m0/s1
• InChIKey: MNRLBLVKYOPGOJ-IADCTJSHSA-N
• XLogP: 2.90
• TPSA: 153.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.99
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide?

The IUPAC name of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide (CID 126568313) is N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide is O=C1Nc2ccc(Cl)cc2[C@@]2(CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)C2)O1.

What is the InChIKey of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide?

The InChIKey is MNRLBLVKYOPGOJ-IADCTJSHSA-N. The full InChI is InChI=1S/C29H24ClN5O6/c30-18-7-9-22-20(14-18)29(41-28(40)33-22)10-11-35(15-29)26(38)23(12-16-4-2-1-3-5-16)31-24(36)17-6-8-21-19(13-17)25(37)34-27(39)32-21/h1-9,13-14,23H,10-12,15H2,(H,31,36)(H,33,40)(H2,32,34,37,39)/t23-,29-/m0/s1.

What are the key properties of N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide?

N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide has a molecular weight of 573.99 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-2,4-dioxo-1H-quinazoline-6-carboxamide is sourced from PubChem (CID 126568313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).