N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H32N4O4 — CID 3239647

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN1CCCC1CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1
InChIInChI=1S/C25H32N4O4/c1-5-29-11-7-9-17(29)15-27-24(30)22-18-12-20(32-3)21(33-4)13-19(18)25(31)28(2)23(22)16-8-6-10-26-14-16/h6,8,10,12-14,17,22-23H,5,7,9,11,15H2,1-4H3,(H,27,30)
InChIKeyQVSKVHWIRBPLKY-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.61
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3239647) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3239647
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN1CCCC1CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1
InChIInChI=1S/C25H32N4O4/c1-5-29-11-7-9-17(29)15-27-24(30)22-18-12-20(32-3)21(33-4)13-19(18)25(31)28(2)23(22)16-8-6-10-26-14-16/h6,8,10,12-14,17,22-23H,5,7,9,11,15H2,1-4H3,(H,27,30)
InChIKeyQVSKVHWIRBPLKY-UHFFFAOYSA-N
XLogP2.61
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 3239647) is N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN1CCCC1CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QVSKVHWIRBPLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-5-29-11-7-9-17(29)15-27-24(30)22-18-12-20(32-3)21(33-4)13-19(18)25(31)28(2)23(22)16-8-6-10-26-14-16/h6,8,10,12-14,17,22-23H,5,7,9,11,15H2,1-4H3,(H,27,30).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3239647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).