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

C31H38N6O2 — CID 155700582

IUPACN-[(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
SMILESC=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cc1OC)CCN(c1ccccn1)C2.CCC
InChIInChI=1S/C28H30N6O2.C3H8/c1-19(27-32-31-26-11-7-14-34(26)27)8-6-9-20(2)30-28(35)23-16-22-18-33(25-10-4-5-13-29-25)15-12-21(22)17-24(23)36-3;1-3-2/h4-6,8-10,13,16-17H,2,7,11-12,14-15,18H2,1,3H3,(H,30,35);3H2,1-2H3/b9-6-,19-8+;
InChIKeyUKGBNDGVAXONFS-ZPMDSFSQSA-N
MW526.69 g/mol
LogP5.51
Rot. Bonds7

About 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

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 (PubChem CID 155700582) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155700582
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC NameN-[(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
SMILESC=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cc1OC)CCN(c1ccccn1)C2.CCC
InChIInChI=1S/C28H30N6O2.C3H8/c1-19(27-32-31-26-11-7-14-34(26)27)8-6-9-20(2)30-28(35)23-16-22-18-33(25-10-4-5-13-29-25)15-12-21(22)17-24(23)36-3;1-3-2/h4-6,8-10,13,16-17H,2,7,11-12,14-15,18H2,1,3H3,(H,30,35);3H2,1-2H3/b9-6-,19-8+;
InChIKeyUKGBNDGVAXONFS-ZPMDSFSQSA-N
XLogP5.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropanecarbonyl)-N-[(3Z,5Z,7E)-8-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylnona-3,5,7-trien-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide;2-methylpropane
CID 155700696
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
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
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpyridine-4-carboxamide
CID 109174994
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-[(3S)-3-hydroxybutanoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157464
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 46090825
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
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 4967934
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 38027002
(2-hydroxy-2-methylpropyl) 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157823
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cc1OC)CCN(c1ccccn1)C2.CCC.
What is the InChIKey of 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?
The InChIKey is UKGBNDGVAXONFS-ZPMDSFSQSA-N. The full InChI is InChI=1S/C28H30N6O2.C3H8/c1-19(27-32-31-26-11-7-14-34(26)27)8-6-9-20(2)30-28(35)23-16-22-18-33(25-10-4-5-13-29-25)15-12-21(22)17-24(23)36-3;1-3-2/h4-6,8-10,13,16-17H,2,7,11-12,14-15,18H2,1,3H3,(H,30,35);3H2,1-2H3/b9-6-,19-8+;.
What are the key properties of 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?
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 has a molecular weight of 526.69 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155700582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).