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

C34H47N5O3 — CID 155700696

IUPAC2-(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
SMILESCC(C)C.CC/C(C)=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cc1OC)CCN(C(=O)C1CC1)C2
InChIInChI=1S/C30H37N5O3.C4H10/c1-5-19(2)25(9-6-8-20(3)28-33-32-27-10-7-14-35(27)28)31-29(36)24-16-23-18-34(30(37)21-11-12-21)15-13-22(23)17-26(24)38-4;1-4(2)3/h6,8-9,16-17,21H,5,7,10-15,18H2,1-4H3,(H,31,36);4H,1-3H3/b9-6-,20-8+,25-19-;
InChIKeyMDWRAQUNWFJSSP-LJPFMXALSA-N
MW573.78 g/mol
LogP6.26
Rot. Bonds8

About 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

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 (PubChem CID 155700696) has the molecular formula C34H47N5O3 and a molecular weight of 573.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID155700696
Molecular FormulaC34H47N5O3
Molecular Weight573.78 g/mol
Exact Mass573.37
IUPAC Name2-(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
SMILESCC(C)C.CC/C(C)=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cc1OC)CCN(C(=O)C1CC1)C2
InChIInChI=1S/C30H37N5O3.C4H10/c1-5-19(2)25(9-6-8-20(3)28-33-32-27-10-7-14-35(27)28)31-29(36)24-16-23-18-34(30(37)21-11-12-21)15-13-22(23)17-26(24)38-4;1-4(2)3/h6,8-9,16-17,21H,5,7,10-15,18H2,1-4H3,(H,31,36);4H,1-3H3/b9-6-,20-8+,25-19-;
InChIKeyMDWRAQUNWFJSSP-LJPFMXALSA-N
XLogP6.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269368
2-N-ethyl-7-N-[(4Z,6E)-2-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)octa-2,4,6-trien-3-yl]-3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxamide
CID 155700682
(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-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-methoxy-2-[2-(oxolan-3-yl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700609
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
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
oxolan-3-yl 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 155157686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C.CC/C(C)=C(/C=C\C=C(/C)c1nnc2n1CCC2)NC(=O)c1cc2c(cc1OC)CCN(C(=O)C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is MDWRAQUNWFJSSP-LJPFMXALSA-N. The full InChI is InChI=1S/C30H37N5O3.C4H10/c1-5-19(2)25(9-6-8-20(3)28-33-32-27-10-7-14-35(27)28)31-29(36)24-16-23-18-34(30(37)21-11-12-21)15-13-22(23)17-26(24)38-4;1-4(2)3/h6,8-9,16-17,21H,5,7,10-15,18H2,1-4H3,(H,31,36);4H,1-3H3/b9-6-,20-8+,25-19-;.
What are the key properties of 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?
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 has a molecular weight of 573.78 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155700696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).