1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride

C20H23ClN4O3 — CID 68614782

IUPAC1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride
SMILESCOc1cc(OC)c2c(CN)ncc(C(=O)NC(C)c3cccnc3)c2c1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-12(13-5-4-6-22-10-13)24-20(25)16-11-23-17(9-21)19-15(16)7-14(26-2)8-18(19)27-3;/h4-8,10-12H,9,21H2,1-3H3,(H,24,25);1H
InChIKeyNUJPQLWEVHYFKK-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.02
Rot. Bonds6

About 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride

1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride (PubChem CID 68614782) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride
PubChem CID68614782
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride
SMILESCOc1cc(OC)c2c(CN)ncc(C(=O)NC(C)c3cccnc3)c2c1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-12(13-5-4-6-22-10-13)24-20(25)16-11-23-17(9-21)19-15(16)7-14(26-2)8-18(19)27-3;/h4-8,10-12H,9,21H2,1-3H3,(H,24,25);1H
InChIKeyNUJPQLWEVHYFKK-UHFFFAOYSA-N
XLogP3.02
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-(1-pyridin-3-ylethyl)naphthalene-2-carboxamide
CID 18110339
3-methoxy-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 18163096
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
2-phenoxy-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 9468013
2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43419974
2,5-dichloro-N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 114917283
3-hydroxy-N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 81443089
4-(4-methoxyphenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 51193160
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
2,5-dihydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 103891645
4-amino-2-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 107794747
2-[2-(aminomethyl)phenoxy]-N-(1-pyridin-3-ylethyl)acetamide
CID 43523594

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride?
The IUPAC name of 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride (CID 68614782) is 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride is COc1cc(OC)c2c(CN)ncc(C(=O)NC(C)c3cccnc3)c2c1.Cl.
What is the InChIKey of 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride?
The InChIKey is NUJPQLWEVHYFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c1-12(13-5-4-6-22-10-13)24-20(25)16-11-23-17(9-21)19-15(16)7-14(26-2)8-18(19)27-3;/h4-8,10-12H,9,21H2,1-3H3,(H,24,25);1H.
What are the key properties of 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride?
1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 68614782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).