methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C27H34N6O4 — CID 138479179

About methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479179) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 138479179
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN3CC[C@H](C(N)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H34N6O4/c1-18-6-7-20-21(33(18)27(36)37-2)8-9-22-25(20)29-23(11-14-31-12-4-3-5-24(31)34)32(22)16-15-30-13-10-19(17-30)26(28)35/h3-5,8-9,12,18-19H,6-7,10-11,13-17H2,1-2H3,(H2,28,35)/t18-,19-/m0/s1
• InChIKey: VBPQFJOIVNKYPN-OALUTQOASA-N
• XLogP: 2.16
• TPSA: 115.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479179) is methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN3CC[C@H](C(N)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is VBPQFJOIVNKYPN-OALUTQOASA-N. The full InChI is InChI=1S/C27H34N6O4/c1-18-6-7-20-21(33(18)27(36)37-2)8-9-22-25(20)29-23(11-14-31-12-4-3-5-24(31)34)32(22)16-15-30-13-10-19(17-30)26(28)35/h3-5,8-9,12,18-19H,6-7,10-11,13-17H2,1-2H3,(H2,28,35)/t18-,19-/m0/s1.

What are the key properties of methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).