2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide

C30H37F3N6O2 — CID 89143922

IUPAC2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide
SMILESC=C/C(=C\N=C(/C)C(F)(F)F)C(CNC(=O)c1cccc2nc(N3CCN(C4CC4)CC3)ccc12)N1CCOCC1
InChIInChI=1S/C30H37F3N6O2/c1-3-22(19-34-21(2)30(31,32)33)27(38-15-17-41-18-16-38)20-35-29(40)25-5-4-6-26-24(25)9-10-28(36-26)39-13-11-37(12-14-39)23-7-8-23/h3-6,9-10,19,23,27H,1,7-8,11-18,20H2,2H3,(H,35,40)/b22-19+,34-21+
InChIKeySHOBZLLALJAGML-JVOZJMPPSA-N
MW570.66 g/mol
LogP4.04
Rot. Bonds9

About 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide

2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide (PubChem CID 89143922) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide
PubChem CID89143922
Molecular FormulaC30H37F3N6O2
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Name2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide
SMILESC=C/C(=C\N=C(/C)C(F)(F)F)C(CNC(=O)c1cccc2nc(N3CCN(C4CC4)CC3)ccc12)N1CCOCC1
InChIInChI=1S/C30H37F3N6O2/c1-3-22(19-34-21(2)30(31,32)33)27(38-15-17-41-18-16-38)20-35-29(40)25-5-4-6-26-24(25)9-10-28(36-26)39-13-11-37(12-14-39)23-7-8-23/h3-6,9-10,19,23,27H,1,7-8,11-18,20H2,2H3,(H,35,40)/b22-19+,34-21+
InChIKeySHOBZLLALJAGML-JVOZJMPPSA-N
XLogP4.04
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
CID 58228049
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
2-chloro-N-[(E)-3-methyl-2-morpholin-4-yl-4-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]but-3-enyl]benzamide
CID 126683386
N-(3-methyl-2-morpholin-4-ylbutyl)-2-morpholin-4-ylquinoline-4-carboxamide
CID 46975815
N-benzyl-2-(4-morpholin-4-ylpiperidin-1-yl)quinoline-4-carboxamide
CID 117089548
2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide
CID 143883881
2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide;propane
CID 143883880
N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide
CID 143883857
N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228250
N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(3-propan-2-yloxypropylamino)quinoline-5-carboxamide
CID 58228401
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479
2-(4-morpholin-4-ylpiperidin-1-yl)quinoline-4-carboxamide
CID 117094553

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide?
The IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide (CID 89143922) is 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide?
The canonical SMILES for 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide is C=C/C(=C\N=C(/C)C(F)(F)F)C(CNC(=O)c1cccc2nc(N3CCN(C4CC4)CC3)ccc12)N1CCOCC1.
What is the InChIKey of 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide?
The InChIKey is SHOBZLLALJAGML-JVOZJMPPSA-N. The full InChI is InChI=1S/C30H37F3N6O2/c1-3-22(19-34-21(2)30(31,32)33)27(38-15-17-41-18-16-38)20-35-29(40)25-5-4-6-26-24(25)9-10-28(36-26)39-13-11-37(12-14-39)23-7-8-23/h3-6,9-10,19,23,27H,1,7-8,11-18,20H2,2H3,(H,35,40)/b22-19+,34-21+.
What are the key properties of 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide?
2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylpiperazin-1-yl)-N-[(3E)-2-morpholin-4-yl-3-[(1,1,1-trifluoropropan-2-ylideneamino)methylidene]pent-4-enyl]quinoline-5-carboxamide is sourced from PubChem (CID 89143922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).