6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C25H33N5O2 — CID 155158330

IUPAC6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(C)C)C3)n1
InChIInChI=1S/C25H33N5O2/c1-5-6-7-12-26-27-16-21-9-8-10-24(28-21)29-25(31)22-14-20-17-30(18(2)3)13-11-19(20)15-23(22)32-4/h8-10,12,14-16,18H,5-7,11,13,17H2,1-4H3,(H,28,29,31)/b26-12+,27-16+
InChIKeyCGGCSRRKGOVHQL-HMGVDQKPSA-N
MW435.57 g/mol
LogP4.70
Rot. Bonds9

About 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155158330) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155158330
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(C)C)C3)n1
InChIInChI=1S/C25H33N5O2/c1-5-6-7-12-26-27-16-21-9-8-10-24(28-21)29-25(31)22-14-20-17-30(18(2)3)13-11-19(20)15-23(22)32-4/h8-10,12,14-16,18H,5-7,11,13,17H2,1-4H3,(H,28,29,31)/b26-12+,27-16+
InChIKeyCGGCSRRKGOVHQL-HMGVDQKPSA-N
XLogP4.70
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

6-methoxy-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158143
6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155158332
6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700441
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-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146604102
7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564787
7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564836
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
ethyl 6-methoxy-7-[[6-[(pentylidenehydrazinylidene)methyl]-1,2-dihydropyridin-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155700525
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formamide
CID 142483883
benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564784
6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146564833

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155158330) is 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(C)C)C3)n1.
What is the InChIKey of 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is CGGCSRRKGOVHQL-HMGVDQKPSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-5-6-7-12-26-27-16-21-9-8-10-24(28-21)29-25(31)22-14-20-17-30(18(2)3)13-11-19(20)15-23(22)32-4/h8-10,12,14-16,18H,5-7,11,13,17H2,1-4H3,(H,28,29,31)/b26-12+,27-16+.
What are the key properties of 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?
6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155158330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).