[(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate

C28H27F3N6O5 — CID 143730946

IUPAC[(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate
SMILESC=C(OCC)c1cc(C#N)nc2cc(CN(N)/C=C(\N)C(CC)(OC(=O)c3ccc([N+](=O)[O-])cc3)C(F)(F)F)ccc12
InChIInChI=1S/C28H27F3N6O5/c1-4-27(28(29,30)31,42-26(38)19-7-9-21(10-8-19)37(39)40)25(33)16-36(34)15-18-6-11-22-23(17(3)41-5-2)13-20(14-32)35-24(22)12-18/h6-13,16H,3-5,15,33-34H2,1-2H3/b25-16-
InChIKeyNUABJZMUKUIITN-XYGWBWBKSA-N
MW584.56 g/mol
LogP5.07
Rot. Bonds11

About [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate

[(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate (PubChem CID 143730946) has the molecular formula C28H27F3N6O5 and a molecular weight of 584.56 g/mol. Its IUPAC name is [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate
PubChem CID143730946
Molecular FormulaC28H27F3N6O5
Molecular Weight584.56 g/mol
Exact Mass584.20
IUPAC Name[(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate
SMILESC=C(OCC)c1cc(C#N)nc2cc(CN(N)/C=C(\N)C(CC)(OC(=O)c3ccc([N+](=O)[O-])cc3)C(F)(F)F)ccc12
InChIInChI=1S/C28H27F3N6O5/c1-4-27(28(29,30)31,42-26(38)19-7-9-21(10-8-19)37(39)40)25(33)16-36(34)15-18-6-11-22-23(17(3)41-5-2)13-20(14-32)35-24(22)12-18/h6-13,16H,3-5,15,33-34H2,1-2H3/b25-16-
InChIKeyNUABJZMUKUIITN-XYGWBWBKSA-N
XLogP5.07
TPSA170.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(2S)-2-[1-[[2-cyano-4-(2-methyl-1,3-thiazol-4-yl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
CID 66791140
[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
CID 67417238
ethyl 3-(6-methyl-3-pyridinyl)-7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
CID 67036535
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
2-oxobutyl 4-nitrobenzoate
CID 121296257
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
CID 67418794
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate?
The IUPAC name of [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate (CID 143730946) is [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate is C=C(OCC)c1cc(C#N)nc2cc(CN(N)/C=C(\N)C(CC)(OC(=O)c3ccc([N+](=O)[O-])cc3)C(F)(F)F)ccc12.
What is the InChIKey of [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate?
The InChIKey is NUABJZMUKUIITN-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H27F3N6O5/c1-4-27(28(29,30)31,42-26(38)19-7-9-21(10-8-19)37(39)40)25(33)16-36(34)15-18-6-11-22-23(17(3)41-5-2)13-20(14-32)35-24(22)12-18/h6-13,16H,3-5,15,33-34H2,1-2H3/b25-16-.
What are the key properties of [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate?
[(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate has a molecular weight of 584.56 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-amino-1-[amino-[[2-cyano-4-(1-ethoxyethenyl)quinolin-7-yl]methyl]amino]-3-(trifluoromethyl)pent-1-en-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 143730946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).