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

C48H59N7O4 — CID 144634038

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

methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144634038) has the molecular formula C48H59N7O4 and a molecular weight of 798.04 g/mol. Its IUPAC name is methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144634038
• Molecular Formula: C48H59N7O4
• Molecular Weight: 798.04 g/mol
• Exact Mass: 797.46
• IUPAC Name: methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](NCC)c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1
• InChI: InChI=1S/C48H59N7O4/c1-7-11-39(49-8-2)43-50-26-40(52-43)31-14-12-30(13-15-31)33-17-18-34(37-25-48(24-36(33)37)20-9-10-21-48)32-16-19-38-35(23-32)45(56)54-44(51-38)41-22-29(5)27-55(41)46(57)42(28(3)4)53-47(58)59-6/h12-19,23,26,28-29,39,41-42,49H,7-11,20-22,24-25,27H2,1-6H3,(H,50,52)(H,53,58)(H,51,54,56)/t29-,39-,41-,42?/m0/s1
• InChIKey: AFNOBWFULBKQTP-CVBYNCHHSA-N
• XLogP: 9.05
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.04
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144634038) is methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NCC)c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)[nH]1.

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

The InChIKey is AFNOBWFULBKQTP-CVBYNCHHSA-N. The full InChI is InChI=1S/C48H59N7O4/c1-7-11-39(49-8-2)43-50-26-40(52-43)31-14-12-30(13-15-31)33-17-18-34(37-25-48(24-36(33)37)20-9-10-21-48)32-16-19-38-35(23-32)45(56)54-44(51-38)41-22-29(5)27-55(41)46(57)42(28(3)4)53-47(58)59-6/h12-19,23,26,28-29,39,41-42,49H,7-11,20-22,24-25,27H2,1-6H3,(H,50,52)(H,53,58)(H,51,54,56)/t29-,39-,41-,42?/m0/s1.

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

methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.04 g/mol, XLogP of 9.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144634038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).