methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C36H40N8O3 — CID 76547056

About methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 76547056) has the molecular formula C36H40N8O3 and a molecular weight of 632.77 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 76547056
• Molecular Formula: C36H40N8O3
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.32
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(-c5cnc(C6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C36H40N8O3/c1-21(2)32(43-36(46)47-3)35(45)44-17-5-7-31(44)34-39-19-29(41-34)23-10-8-22(9-11-23)24-12-14-26-25(18-24)13-15-27(40-26)30-20-38-33(42-30)28-6-4-16-37-28/h8-15,18-21,28,31-32,37H,4-7,16-17H2,1-3H3,(H,38,42)(H,39,41)(H,43,46)
• InChIKey: UYUQUIVUNMEHMS-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 140.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 76547056) is methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(-c5cnc(C6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is UYUQUIVUNMEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O3/c1-21(2)32(43-36(46)47-3)35(45)44-17-5-7-31(44)34-39-19-29(41-34)23-10-8-22(9-11-23)24-12-14-26-25(18-24)13-15-27(40-26)30-20-38-33(42-30)28-6-4-16-37-28/h8-15,18-21,28,31-32,37H,4-7,16-17H2,1-3H3,(H,38,42)(H,39,41)(H,43,46).

What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 632.77 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[2-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)quinolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 76547056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).