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

C27H38N6O3 — CID 155158250

IUPAC7-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
SMILESCCNC(=O)N1CCc2cc(OC)c(C(=O)NC3C=CC=C(/C=N/N=C/CCC(C)(C)C)N3)cc2C1
InChIInChI=1S/C27H38N6O3/c1-6-28-26(35)33-14-11-19-16-23(36-5)22(15-20(19)18-33)25(34)32-24-10-7-9-21(31-24)17-30-29-13-8-12-27(2,3)4/h7,9-10,13,15-17,24,31H,6,8,11-12,14,18H2,1-5H3,(H,28,35)(H,32,34)/b29-13+,30-17+
InChIKeyOXJLSHAHENOPTL-WUOUKVJJSA-N
MW494.64 g/mol
LogP3.76
Rot. Bonds8

About 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

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 (PubChem CID 155158250) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID155158250
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name7-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
SMILESCCNC(=O)N1CCc2cc(OC)c(C(=O)NC3C=CC=C(/C=N/N=C/CCC(C)(C)C)N3)cc2C1
InChIInChI=1S/C27H38N6O3/c1-6-28-26(35)33-14-11-19-16-23(36-5)22(15-20(19)18-33)25(34)32-24-10-7-9-21(31-24)17-30-29-13-8-12-27(2,3)4/h7,9-10,13,15-17,24,31H,6,8,11-12,14,18H2,1-5H3,(H,28,35)(H,32,34)/b29-13+,30-17+
InChIKeyOXJLSHAHENOPTL-WUOUKVJJSA-N
XLogP3.76
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155700525
N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158070
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
N-[(E)-2-[7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazepin-3-yl]-1,2-dihydropyridin-2-yl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]ethanimidoyl fluoride
CID 149073035
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111269125
7-N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 142483794
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-[2-(4-fluorophenyl)propan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113216150
6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94030524
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N1CCc2cc(OC)c(C(=O)NC3C=CC=C(/C=N/N=C/CCC(C)(C)C)N3)cc2C1.
What is the InChIKey of 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?
The InChIKey is OXJLSHAHENOPTL-WUOUKVJJSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-6-28-26(35)33-14-11-19-16-23(36-5)22(15-20(19)18-33)25(34)32-24-10-7-9-21(31-24)17-30-29-13-8-12-27(2,3)4/h7,9-10,13,15-17,24,31H,6,8,11-12,14,18H2,1-5H3,(H,28,35)(H,32,34)/b29-13+,30-17+.
What are the key properties of 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?
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 has a molecular weight of 494.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155158250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).