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 156535591

IUPACN-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
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)[C@@H](C)N(C)c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc12
InChIInChI=1S/C42H42F3N9O7/c1-21(53(3)31-8-6-7-24-34(31)41(61)54(40(24)60)32-13-14-33(55)52-39(32)59)36(56)47-15-4-5-16-48-38(58)29-12-9-22(19-49-29)25-17-26-30(18-28(25)42(43,44)45)50-20-27(35(26)46-2)37(57)51-23-10-11-23/h6-9,12,17-21,23,32H,4-5,10-11,13-16H2,1-3H3,(H,46,50)(H,47,56)(H,48,58)(H,51,57)(H,52,55,59)/t21-,32?/m1/s1
InChIKeyKMRFQXIGNRACMS-LFDVRYLKSA-N
MW841.85 g/mol
LogP3.80
Rot. Bonds14

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 156535591) 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 NameN-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 CID156535591
Molecular FormulaC42H42F3N9O7
Molecular Weight841.85 g/mol
Exact Mass841.32
IUPAC NameN-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
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)[C@@H](C)N(C)c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc3)cc12
InChIInChI=1S/C42H42F3N9O7/c1-21(53(3)31-8-6-7-24-34(31)41(61)54(40(24)60)32-13-14-33(55)52-39(32)59)36(56)47-15-4-5-16-48-38(58)29-12-9-22(19-49-29)25-17-26-30(18-28(25)42(43,44)45)50-20-27(35(26)46-2)37(57)51-23-10-11-23/h6-9,12,17-21,23,32H,4-5,10-11,13-16H2,1-3H3,(H,46,50)(H,47,56)(H,48,58)(H,51,57)(H,52,55,59)/t21-,32?/m1/s1
InChIKeyKMRFQXIGNRACMS-LFDVRYLKSA-N
XLogP3.80
TPSA211.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.85
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 156535591) 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)N(C)c4cccc5c4C(=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 KMRFQXIGNRACMS-LFDVRYLKSA-N. The full InChI is InChI=1S/C42H42F3N9O7/c1-21(53(3)31-8-6-7-24-34(31)41(61)54(40(24)60)32-13-14-33(55)52-39(32)59)36(56)47-15-4-5-16-48-38(58)29-12-9-22(19-49-29)25-17-26-30(18-28(25)42(43,44)45)50-20-27(35(26)46-2)37(57)51-23-10-11-23/h6-9,12,17-21,23,32H,4-5,10-11,13-16H2,1-3H3,(H,46,50)(H,47,56)(H,48,58)(H,51,57)(H,52,55,59)/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 3.80, 14 rotatable bonds, 5 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 156535591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).