methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C42H48N4O4 — CID 137100944

About methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 137100944) has the molecular formula C42H48N4O4 and a molecular weight of 672.87 g/mol. Its IUPAC name is methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 137100944
• Molecular Formula: C42H48N4O4
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.37
• IUPAC Name: methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(C)c5c4CCC5)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C42H48N4O4/c1-24(2)37(44-41(49)50-4)40(48)46-20-8-11-36(46)38-43-35-17-13-26(21-32(35)39(47)45-38)28-15-16-31(30-14-12-25(3)27-9-7-10-29(27)30)34-23-42(22-33(28)34)18-5-6-19-42/h12-17,21,24,36-37H,5-11,18-20,22-23H2,1-4H3,(H,44,49)(H,43,45,47)/t36-,37+/m0/s1
• InChIKey: FVUDTNUAMLNOMN-PQQNNWGCSA-N
• XLogP: 7.76
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 137100944) is methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(C)c5c4CCC5)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is FVUDTNUAMLNOMN-PQQNNWGCSA-N. The full InChI is InChI=1S/C42H48N4O4/c1-24(2)37(44-41(49)50-4)40(48)46-20-8-11-36(46)38-43-35-17-13-26(21-32(35)39(47)45-38)28-15-16-31(30-14-12-25(3)27-9-7-10-29(27)30)34-23-42(22-33(28)34)18-5-6-19-42/h12-17,21,24,36-37H,5-11,18-20,22-23H2,1-4H3,(H,44,49)(H,43,45,47)/t36-,37+/m0/s1.

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

methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 672.87 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137100944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).