1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C55H58FN9O6 — CID 172509682

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509682) has the molecular formula C55H58FN9O6 and a molecular weight of 960.12 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509682
• Molecular Formula: C55H58FN9O6
• Molecular Weight: 960.12 g/mol
• Exact Mass: 959.45
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: C=C1CC[C@H](N2Cc3c(ccc4c3ccn4CCN3CCN(CC4CCN(c5cc6nccc(Oc7ccc(NC(=O)C8(C(=O)Nc9ccc(F)cc9)CC8)cc7)c6cc5OC)CC4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C55H58FN9O6/c1-35-3-13-47(51(66)58-35)65-34-44-41-18-24-64(46(41)14-12-42(44)52(65)67)30-29-61-25-27-62(28-26-61)33-36-16-22-63(23-17-36)48-32-45-43(31-50(48)70-2)49(15-21-57-45)71-40-10-8-39(9-11-40)60-54(69)55(19-20-55)53(68)59-38-6-4-37(56)5-7-38/h4-12,14-15,18,21,24,31-32,36,47H,1,3,13,16-17,19-20,22-23,25-30,33-34H2,2H3,(H,58,66)(H,59,68)(H,60,69)/t47-/m0/s1
• InChIKey: BVEXFIGMJIXCHC-MFERNQICSA-N
• XLogP: 7.77
• TPSA: 153.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.12
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509682) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is C=C1CC[C@H](N2Cc3c(ccc4c3ccn4CCN3CCN(CC4CCN(c5cc6nccc(Oc7ccc(NC(=O)C8(C(=O)Nc9ccc(F)cc9)CC8)cc7)c6cc5OC)CC4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is BVEXFIGMJIXCHC-MFERNQICSA-N. The full InChI is InChI=1S/C55H58FN9O6/c1-35-3-13-47(51(66)58-35)65-34-44-41-18-24-64(46(41)14-12-42(44)52(65)67)30-29-61-25-27-62(28-26-61)33-36-16-22-63(23-17-36)48-32-45-43(31-50(48)70-2)49(15-21-57-45)71-40-10-8-39(9-11-40)60-54(69)55(19-20-55)53(68)59-38-6-4-37(56)5-7-38/h4-12,14-15,18,21,24,31-32,36,47H,1,3,13,16-17,19-20,22-23,25-30,33-34H2,2H3,(H,58,66)(H,59,68)(H,60,69)/t47-/m0/s1.

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 960.12 g/mol, XLogP of 7.77, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[2-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-oxo-1H-pyrrolo[3,4-e]indol-6-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).