2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide

C25H31FN6O2 — CID 155700670

IUPAC2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
SMILES[H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cc2F)CCN(C(=O)NCC)C3)C1)N1CCC/C1=N\[H]
InChIInChI=1S/C25H31FN6O2/c1-3-29-24(34)31-11-8-16-13-20(26)19(12-18(16)15-31)23(33)30-25(2)9-4-6-17(14-25)22(28)32-10-5-7-21(32)27/h4,6,9,12-13,27-28H,3,5,7-8,10-11,14-15H2,1-2H3,(H,29,34)(H,30,33)/b27-21+,28-22-
InChIKeyMRGNXEVRJAFYJC-PLNZPELQSA-N
MW466.56 g/mol
LogP3.34
Rot. Bonds4

About 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide

2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide (PubChem CID 155700670) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide.

Molecular Properties

Compound Name2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
PubChem CID155700670
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
SMILES[H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cc2F)CCN(C(=O)NCC)C3)C1)N1CCC/C1=N\[H]
InChIInChI=1S/C25H31FN6O2/c1-3-29-24(34)31-11-8-16-13-20(26)19(12-18(16)15-31)23(33)30-25(2)9-4-6-17(14-25)22(28)32-10-5-7-21(32)27/h4,6,9,12-13,27-28H,3,5,7-8,10-11,14-15H2,1-2H3,(H,29,34)(H,30,33)/b27-21+,28-22-
InChIKeyMRGNXEVRJAFYJC-PLNZPELQSA-N
XLogP3.34
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

molecular hydrogen;oxolan-3-yl 7-[[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700730
7-N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-N-ethyl-6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157955
oxolan-3-yl 7-[[5-[(5R)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-1-methylcyclohexa-2,4-dien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700896
6-fluoro-N-[(3Z,5E)-7-imino-7-(2-iminopyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-2-yl]-2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700636
2-(2-hydroxy-2-methylpropanoyl)-N-[6-(2-iminopyrrolidine-1-carboximidoyl)-1,2-dihydropyridin-2-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700504
2-N-ethyl-6-fluoro-7-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157745
6-fluoro-N-[4-[(5S)-2-imino-5-methylpyrrolidine-1-carboximidoyl]-2-methylcyclohepta-2,4,6-trien-1-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700715
2,2,2-trifluoroethyl 7-[[6-(2-iminopiperidine-1-carboximidoyl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700472
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
oxolan-3-yl 7-[[4-(2-iminopyrrolidine-1-carboximidoyl)-2-methylcyclohepta-2,4,6-trien-1-yl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 155700623
7-N-[6-[(E)-[(E)-4,4-dimethylpentylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-2-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155158250
2-butanoyl-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 162160958

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
The IUPAC name of 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide (CID 155700670) is 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide.
What is the SMILES notation for 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
The canonical SMILES for 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide is [H]/N=C(/C1=CC=CC(C)(NC(=O)c2cc3c(cc2F)CCN(C(=O)NCC)C3)C1)N1CCC/C1=N\[H].
What is the InChIKey of 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
The InChIKey is MRGNXEVRJAFYJC-PLNZPELQSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-3-29-24(34)31-11-8-16-13-20(26)19(12-18(16)15-31)23(33)30-25(2)9-4-6-17(14-25)22(28)32-10-5-7-21(32)27/h4,6,9,12-13,27-28H,3,5,7-8,10-11,14-15H2,1-2H3,(H,29,34)(H,30,33)/b27-21+,28-22-.
What are the key properties of 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide?
2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-fluoro-7-N-[5-(2-iminopyrrolidine-1-carboximidoyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide is sourced from PubChem (CID 155700670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).