N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

C42H42F3N9O7 — CID 156535589

About N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 156535589) has the molecular formula C42H42F3N9O7 and a molecular weight of 841.85 g/mol. Its IUPAC name is N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
• PubChem CID: 156535589
• Molecular Formula: C42H42F3N9O7
• Molecular Weight: 841.85 g/mol
• Exact Mass: 841.32
• IUPAC Name: N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
• SMILES: CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)[C@@H](C)NCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc12
• InChI: InChI=1S/C42H42F3N9O7/c1-21(49-19-23-6-5-7-25-34(23)41(61)54(40(25)60)32-12-13-33(55)53-39(32)59)36(56)47-14-3-4-15-48-38(58)30-11-8-22(18-50-30)26-16-27-31(17-29(26)42(43,44)45)51-20-28(35(27)46-2)37(57)52-24-9-10-24/h5-8,11,16-18,20-21,24,32,49H,3-4,9-10,12-15,19H2,1-2H3,(H,46,51)(H,47,56)(H,48,58)(H,52,57)(H,53,55,59)/t21-,32?/m1/s1
• InChIKey: QWQCUJOXWQUDRR-LFDVRYLKSA-N
• XLogP: 3.46
• TPSA: 220.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.85
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

The IUPAC name of N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 156535589) is N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)[C@@H](C)NCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc12.

What is the InChIKey of N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

The InChIKey is QWQCUJOXWQUDRR-LFDVRYLKSA-N. The full InChI is InChI=1S/C42H42F3N9O7/c1-21(49-19-23-6-5-7-25-34(23)41(61)54(40(25)60)32-12-13-33(55)53-39(32)59)36(56)47-14-3-4-15-48-38(58)30-11-8-22(18-50-30)26-16-27-31(17-29(26)42(43,44)45)51-20-28(35(27)46-2)37(57)52-24-9-10-24/h5-8,11,16-18,20-21,24,32,49H,3-4,9-10,12-15,19H2,1-2H3,(H,46,51)(H,47,56)(H,48,58)(H,52,57)(H,53,55,59)/t21-,32?/m1/s1.

What are the key properties of N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 841.85 g/mol, XLogP of 3.46, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[6-[4-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]propanoyl]amino]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 156535589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).