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

C49H57FN8O5 — CID 144633806

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

methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144633806) has the molecular formula C49H57FN8O5 and a molecular weight of 857.04 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144633806
• Molecular Formula: C49H57FN8O5
• Molecular Weight: 857.04 g/mol
• Exact Mass: 856.44
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)nc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H57FN8O5/c1-27(2)20-41(59)57-18-8-11-40(57)45-53-37-15-12-29(21-32(37)46(60)56-45)42-34-24-49(16-6-7-17-49)23-33(34)31(22-35(42)50)36-14-13-30(25-51-36)38-26-52-44(54-38)39-10-9-19-58(39)47(61)43(28(3)4)55-48(62)63-5/h12-15,21-22,25-28,39-40,43H,6-11,16-20,23-24H2,1-5H3,(H,52,54)(H,55,62)(H,53,56,60)/t39-,40-,43?/m0/s1
• InChIKey: XUVKYZROENJGFE-ADBBAFRDSA-N
• XLogP: 8.59
• TPSA: 166.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.04
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144633806) is methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)nc2)[nH]1)C(C)C.

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

The InChIKey is XUVKYZROENJGFE-ADBBAFRDSA-N. The full InChI is InChI=1S/C49H57FN8O5/c1-27(2)20-41(59)57-18-8-11-40(57)45-53-37-15-12-29(21-32(37)46(60)56-45)42-34-24-49(16-6-7-17-49)23-33(34)31(22-35(42)50)36-14-13-30(25-51-36)38-26-52-44(54-38)39-10-9-19-58(39)47(61)43(28(3)4)55-48(62)63-5/h12-15,21-22,25-28,39-40,43H,6-11,16-20,23-24H2,1-5H3,(H,52,54)(H,55,62)(H,53,56,60)/t39-,40-,43?/m0/s1.

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

methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 857.04 g/mol, XLogP of 8.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[6-[6-fluoro-7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144633806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).