ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H33N5O4 — CID 155700525

IUPACethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCC=NN=CC1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(C(=O)OCC)C3)N1
InChIInChI=1S/C25H33N5O4/c1-4-6-7-12-26-27-16-20-9-8-10-23(28-20)29-24(31)21-14-19-17-30(25(32)34-5-2)13-11-18(19)15-22(21)33-3/h8-10,12,14-16,23,28H,4-7,11,13,17H2,1-3H3,(H,29,31)
InChIKeyUGEVTVQUEKZZJL-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.56
Rot. Bonds9

About ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155700525) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155700525
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nameethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCC=NN=CC1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(C(=O)OCC)C3)N1
InChIInChI=1S/C25H33N5O4/c1-4-6-7-12-26-27-16-20-9-8-10-23(28-20)29-24(31)21-14-19-17-30(25(32)34-5-2)13-11-18(19)15-22(21)33-3/h8-10,12,14-16,23,28H,4-7,11,13,17H2,1-3H3,(H,29,31)
InChIKeyUGEVTVQUEKZZJL-UHFFFAOYSA-N
XLogP3.56
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

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
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
6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158143
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-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158330
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
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
propyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158223344

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155700525) is ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCC=NN=CC1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(C(=O)OCC)C3)N1.
What is the InChIKey of ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UGEVTVQUEKZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-4-6-7-12-26-27-16-20-9-8-10-23(28-20)29-24(31)21-14-19-17-30(25(32)34-5-2)13-11-18(19)15-22(21)33-3/h8-10,12,14-16,23,28H,4-7,11,13,17H2,1-3H3,(H,29,31).
What are the key properties of ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155700525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).