N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C25H29N7O2 — CID 155158070

IUPACN-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCC/C=N/N=C/C1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(c2ncccn2)C3)N1
InChIInChI=1S/C25H29N7O2/c1-3-4-12-28-29-16-20-7-5-8-23(30-20)31-24(33)21-14-19-17-32(25-26-10-6-11-27-25)13-9-18(19)15-22(21)34-2/h5-8,10-12,14-16,23,30H,3-4,9,13,17H2,1-2H3,(H,31,33)/b28-12+,29-16+
InChIKeyCRCMBERJSWMQMK-HUHTXDMUSA-N
MW459.55 g/mol
LogP3.00
Rot. Bonds8

About N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155158070) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155158070
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCC/C=N/N=C/C1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(c2ncccn2)C3)N1
InChIInChI=1S/C25H29N7O2/c1-3-4-12-28-29-16-20-7-5-8-23(30-20)31-24(33)21-14-19-17-32(25-26-10-6-11-27-25)13-9-18(19)15-22(21)34-2/h5-8,10-12,14-16,23,30H,3-4,9,13,17H2,1-2H3,(H,31,33)/b28-12+,29-16+
InChIKeyCRCMBERJSWMQMK-HUHTXDMUSA-N
XLogP3.00
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
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-[(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
6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158330
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
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
CID 167882627
6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158143
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
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296958
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyrimidine-4-carboxamide
CID 109338510
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidine-5-carboxamide
CID 109262828
N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
CID 109311171

Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 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) is N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCC/C=N/N=C/C1=CC=CC(NC(=O)c2cc3c(cc2OC)CCN(c2ncccn2)C3)N1.
What is the InChIKey of N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is CRCMBERJSWMQMK-HUHTXDMUSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-3-4-12-28-29-16-20-7-5-8-23(30-20)31-24(33)21-14-19-17-32(25-26-10-6-11-27-25)13-9-18(19)15-22(21)34-2/h5-8,10-12,14-16,23,30H,3-4,9,13,17H2,1-2H3,(H,31,33)/b28-12+,29-16+.
What are the key properties of N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-[(E)-butylidenehydrazinylidene]methyl]-1,2-dihydropyridin-2-yl]-6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155158070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).