2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one

C52H51FN6O6 — CID 169157082

About 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one

2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one (PubChem CID 169157082) has the molecular formula C52H51FN6O6 and a molecular weight of 875.01 g/mol. Its IUPAC name is 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one.

Molecular Properties

• Compound Name: 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one
• PubChem CID: 169157082
• Molecular Formula: C52H51FN6O6
• Molecular Weight: 875.01 g/mol
• Exact Mass: 874.39
• IUPAC Name: 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one
• SMILES: COc1ccc(-n2c(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4C)CN(C(=O)Cc4ccc(OCCN6CCOCC6)cc4F)CC5)n(C)c3c3ccccc32)cn1
• InChI: InChI=1S/C52H51FN6O6/c1-33-24-34-8-4-5-9-37(34)32-58(33)51(61)43-26-38-31-57(49(60)27-36-12-14-40(28-45(36)53)65-23-20-56-18-21-64-22-19-56)17-16-35(38)25-42(43)47-29-44-50(55(47)2)41-10-6-7-11-46(41)59(52(44)62)39-13-15-48(63-3)54-30-39/h4-15,25-26,28-30,33H,16-24,27,31-32H2,1-3H3/t33-/m1/s1
• InChIKey: YNKIFJIOBNKAAY-MGBGTMOVSA-N
• XLogP: 7.12
• TPSA: 111.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.01
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one?

The IUPAC name of 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one (CID 169157082) is 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one.

What is the SMILES notation for 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one?

The canonical SMILES for 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one is COc1ccc(-n2c(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4C)CN(C(=O)Cc4ccc(OCCN6CCOCC6)cc4F)CC5)n(C)c3c3ccccc32)cn1.

What is the InChIKey of 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one?

The InChIKey is YNKIFJIOBNKAAY-MGBGTMOVSA-N. The full InChI is InChI=1S/C52H51FN6O6/c1-33-24-34-8-4-5-9-37(34)32-58(33)51(61)43-26-38-31-57(49(60)27-36-12-14-40(28-45(36)53)65-23-20-56-18-21-64-22-19-56)17-16-35(38)25-42(43)47-29-44-50(55(47)2)41-10-6-7-11-46(41)59(52(44)62)39-13-15-48(63-3)54-30-39/h4-15,25-26,28-30,33H,16-24,27,31-32H2,1-3H3/t33-/m1/s1.

What are the key properties of 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one?

2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one has a molecular weight of 875.01 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-5-(6-methoxy-3-pyridinyl)-1-methylpyrrolo[3,2-c]quinolin-4-one is sourced from PubChem (CID 169157082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).