6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

C25H29N3O5 — CID 58334895

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1CN1CCc3ccccc3C1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C25H29N3O5/c1-15(2)21(14-29)28-13-20(25(31)32)22(30)19-10-18(24(33-3)26-23(19)28)12-27-9-8-16-6-4-5-7-17(16)11-27/h4-7,10,13,15,21,29H,8-9,11-12,14H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeySLTZDPJIBCIYIP-OAQYLSRUSA-N
MW451.52 g/mol
LogP2.85
Rot. Bonds7

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 58334895) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID58334895
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1CN1CCc3ccccc3C1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C25H29N3O5/c1-15(2)21(14-29)28-13-20(25(31)32)22(30)19-10-18(24(33-3)26-23(19)28)12-27-9-8-16-6-4-5-7-17(16)11-27/h4-7,10,13,15,21,29H,8-9,11-12,14H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeySLTZDPJIBCIYIP-OAQYLSRUSA-N
XLogP2.85
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid
CID 66985670
6-bromo-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985892
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanol
CID 62018768
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate
CID 86655061
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117216101
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)quinoline-3-carboxylate
CID 66551066
2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 166295131
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide
CID 71703582
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216576
2-[[2-(2-phenylethyl)-1H-pyrrol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 141135041
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 58334895) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1CN1CCc3ccccc3C1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SLTZDPJIBCIYIP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-15(2)21(14-29)28-13-20(25(31)32)22(30)19-10-18(24(33-3)26-23(19)28)12-27-9-8-16-6-4-5-7-17(16)11-27/h4-7,10,13,15,21,29H,8-9,11-12,14H2,1-3H3,(H,31,32)/t21-/m1/s1.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).