methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N6O3 — CID 123559457

About methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123559457) has the molecular formula C43H52N6O3 and a molecular weight of 700.93 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123559457
• Molecular Formula: C43H52N6O3
• Molecular Weight: 700.93 g/mol
• Exact Mass: 700.41
• IUPAC Name: methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=NC(C)(C)c2ccc(-c3ccc(-c4ccc(C5CN=CN5)cc4)c4c3CC3(CCCC3)C4)cc2N1)C(C)C
• InChI: InChI=1S/C43H52N6O3/c1-26(2)38(47-41(51)52-5)40(50)49-20-8-9-37(49)39-46-35-21-29(14-17-34(35)42(3,4)48-39)31-16-15-30(32-22-43(23-33(31)32)18-6-7-19-43)27-10-12-28(13-11-27)36-24-44-25-45-36/h10-17,21,25-26,36-38H,6-9,18-20,22-24H2,1-5H3,(H,44,45)(H,46,48)(H,47,51)
• InChIKey: PVZBAZOJMOCNQN-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 107.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123559457) is methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NC(C)(C)c2ccc(-c3ccc(-c4ccc(C5CN=CN5)cc4)c4c3CC3(CCCC3)C4)cc2N1)C(C)C.

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

The InChIKey is PVZBAZOJMOCNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6O3/c1-26(2)38(47-41(51)52-5)40(50)49-20-8-9-37(49)39-46-35-21-29(14-17-34(35)42(3,4)48-39)31-16-15-30(32-22-43(23-33(31)32)18-6-7-19-43)27-10-12-28(13-11-27)36-24-44-25-45-36/h10-17,21,25-26,36-38H,6-9,18-20,22-24H2,1-5H3,(H,44,45)(H,46,48)(H,47,51).

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

methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 700.93 g/mol, XLogP of 7.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[7-[7-[4-(4,5-dihydro-1H-imidazol-5-yl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4,4-dimethyl-1H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123559457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).