3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C26H30N4O2 — CID 129280474

IUPAC3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCCc1ccc(CNc2ccc3c(c2)CCN(C)[C@@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-3-18-4-6-19(7-5-18)15-28-21-8-9-22-20(14-21)11-13-30(2)25(22)17-29-24-16-27-12-10-23(24)26(31)32/h4-10,12,14,16,25,28-29H,3,11,13,15,17H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyQRPRBONNOGJVFC-RUZDIDTESA-N
MW430.55 g/mol
LogP4.60
Rot. Bonds8

About 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280474) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280474
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCCc1ccc(CNc2ccc3c(c2)CCN(C)[C@@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O2/c1-3-18-4-6-19(7-5-18)15-28-21-8-9-22-20(14-21)11-13-30(2)25(22)17-29-24-16-27-12-10-23(24)26(31)32/h4-10,12,14,16,25,28-29H,3,11,13,15,17H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyQRPRBONNOGJVFC-RUZDIDTESA-N
XLogP4.60
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280401
3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280228
3-[[(1R)-2-methyl-6-(2-methyl-4-propan-2-yloxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280084
3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280313
3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280264
3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 155315090
3-[[(1R)-2-methyl-5-(N-methyl-4-propan-2-ylanilino)-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129307142
tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076
3-[[(1R)-6-(3-methoxyanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 155315093
3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280293
6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 130177054
3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158657991

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280474) is 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CCc1ccc(CNc2ccc3c(c2)CCN(C)[C@@H]3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is QRPRBONNOGJVFC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-18-4-6-19(7-5-18)15-28-21-8-9-22-20(14-21)11-13-30(2)25(22)17-29-24-16-27-12-10-23(24)26(31)32/h4-10,12,14,16,25,28-29H,3,11,13,15,17H2,1-2H3,(H,31,32)/t25-/m1/s1.
What are the key properties of 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6-[(4-ethylphenyl)methylamino]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).