6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H34N4O3 — CID 155700441

IUPAC6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)CC)C3)n1)C(C)CC
InChIInChI=1S/C26H34N4O3/c1-6-16(3)24(27)21-9-8-10-23(28-21)29-25(31)20-13-19-15-30(26(32)17(4)7-2)12-11-18(19)14-22(20)33-5/h8-10,13-14,16-17,27H,6-7,11-12,15H2,1-5H3,(H,28,29,31)/b27-24+
InChIKeyPNRGGJJEMAEZMT-SOYKGTTHSA-N
MW450.58 g/mol
LogP4.69
Rot. Bonds8

About 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155700441) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155700441
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)CC)C3)n1)C(C)CC
InChIInChI=1S/C26H34N4O3/c1-6-16(3)24(27)21-9-8-10-23(28-21)29-25(31)20-13-19-15-30(26(32)17(4)7-2)12-11-18(19)14-22(20)33-5/h8-10,13-14,16-17,27H,6-7,11-12,15H2,1-5H3,(H,28,29,31)/b27-24+
InChIKeyPNRGGJJEMAEZMT-SOYKGTTHSA-N
XLogP4.69
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155700441) is 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)C(C)CC)C3)n1)C(C)CC.
What is the InChIKey of 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is PNRGGJJEMAEZMT-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-6-16(3)24(27)21-9-8-10-23(28-21)29-25(31)20-13-19-15-30(26(32)17(4)7-2)12-11-18(19)14-22(20)33-5/h8-10,13-14,16-17,27H,6-7,11-12,15H2,1-5H3,(H,28,29,31)/b27-24+.
What are the key properties of 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155700441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).