methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate

C39H40N6O4 — CID 145019308

About methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 145019308) has the molecular formula C39H40N6O4 and a molecular weight of 656.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 145019308
• Molecular Formula: C39H40N6O4
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.31
• IUPAC Name: methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1
• InChI: InChI=1S/C39H40N6O4/c1-23(43-38(48)49-2)37(47)45-17-5-6-34(45)35-40-21-33(44-35)25-9-7-24(8-10-25)27-12-13-28(31-20-39(19-30(27)31)15-3-4-16-39)26-11-14-32-29(18-26)36(46)42-22-41-32/h7-14,18,21-23,34H,3-6,15-17,19-20H2,1-2H3,(H,40,44)(H,43,48)(H,41,42,46)/t23-,34-/m0/s1
• InChIKey: YQOPFMLWDRCMST-HUBRWUETSA-N
• XLogP: 6.71
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 145019308) is methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

The InChIKey is YQOPFMLWDRCMST-HUBRWUETSA-N. The full InChI is InChI=1S/C39H40N6O4/c1-23(43-38(48)49-2)37(47)45-17-5-6-34(45)35-40-21-33(44-35)25-9-7-24(8-10-25)27-12-13-28(31-20-39(19-30(27)31)15-3-4-16-39)26-11-14-32-29(18-26)36(46)42-22-41-32/h7-14,18,21-23,34H,3-6,15-17,19-20H2,1-2H3,(H,40,44)(H,43,48)(H,41,42,46)/t23-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate?

methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 656.79 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[7-(4-oxo-3H-quinazolin-6-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 145019308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).