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

C28H35FN6O2 — CID 155700636

IUPAC6-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
SMILES[H]/N=C(C(/C)=C/C=C\C(=C)NC(=O)c1cc2c(cc1F)CCN(C(=O)N1CCCCC1)C2)\N1CCC/C1=N\[H]
InChIInChI=1S/C28H35FN6O2/c1-19(26(31)35-14-7-10-25(35)30)8-6-9-20(2)32-27(36)23-16-22-18-34(15-11-21(22)17-24(23)29)28(37)33-12-4-3-5-13-33/h6,8-9,16-17,30-31H,2-5,7,10-15,18H2,1H3,(H,32,36)/b9-6-,19-8+,30-25+,31-26-
InChIKeyBHXIORHKXNTWCR-QKACGIDUSA-N
MW506.63 g/mol
LogP4.59
Rot. Bonds5

About 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

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 (PubChem CID 155700636) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID155700636
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name6-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
SMILES[H]/N=C(C(/C)=C/C=C\C(=C)NC(=O)c1cc2c(cc1F)CCN(C(=O)N1CCCCC1)C2)\N1CCC/C1=N\[H]
InChIInChI=1S/C28H35FN6O2/c1-19(26(31)35-14-7-10-25(35)30)8-6-9-20(2)32-27(36)23-16-22-18-34(15-11-21(22)17-24(23)29)28(37)33-12-4-3-5-13-33/h6,8-9,16-17,30-31H,2-5,7,10-15,18H2,1H3,(H,32,36)/b9-6-,19-8+,30-25+,31-26-
InChIKeyBHXIORHKXNTWCR-QKACGIDUSA-N
XLogP4.59
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-hydroxypyrrolidine-1-carbonyl)-N-[(3Z,5E)-6-methyl-7-(2-methylidenepyrrolidin-1-yl)-7-methyliminohepta-1,3,5-trien-2-yl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700608
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
N-[(3Z,5E)-7-imino-7-[(5R)-2-imino-5-methylpyrrolidin-1-yl]-6-methylhepta-1,3,5-trien-2-yl]-6-pyridin-2-yl-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700927
N-[(3Z,5E)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700837
N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-hydroxy-4-methylpentanoyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide;ethane
CID 155700923
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
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
N-[(3Z,5E)-6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700385
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
6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158332
N-[(3Z,5E)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-1,3,5-trien-2-yl]-6-methoxy-2-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide;propane
CID 155700582
N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(C(/C)=C/C=C\C(=C)NC(=O)c1cc2c(cc1F)CCN(C(=O)N1CCCCC1)C2)\N1CCC/C1=N\[H].
What is the InChIKey of 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?
The InChIKey is BHXIORHKXNTWCR-QKACGIDUSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-19(26(31)35-14-7-10-25(35)30)8-6-9-20(2)32-27(36)23-16-22-18-34(15-11-21(22)17-24(23)29)28(37)33-12-4-3-5-13-33/h6,8-9,16-17,30-31H,2-5,7,10-15,18H2,1H3,(H,32,36)/b9-6-,19-8+,30-25+,31-26-.
What are the key properties of 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?
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 has a molecular weight of 506.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155700636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).