6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride

C45H56Cl2N6O8 — CID 161140290

IUPAC6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride
SMILESCO.CO.COC(=O)c1ccc2c(n1)CCN(Cc1ccccc1)C2.COC(=O)c1ccc2c(n1)CCNC2.Cl.Cl.O=C(O)c1ccc2c(n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C17H18N2O2.C16H16N2O2.C10H12N2O2.2CH4O.2ClH/c1-21-17(20)16-8-7-14-12-19(10-9-15(14)18-16)11-13-5-3-2-4-6-13;19-16(20)15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;2*1-2;;/h2-8H,9-12H2,1H3;1-7H,8-11H2,(H,19,20);2-3,11H,4-6H2,1H3;2*2H,1H3;2*1H
InChIKeyDSPMKEFUOAMGKR-UHFFFAOYSA-N
MW879.88 g/mol
LogP5.34
Rot. Bonds7

About 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride

6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride (PubChem CID 161140290) has the molecular formula C45H56Cl2N6O8 and a molecular weight of 879.88 g/mol. Its IUPAC name is 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Name6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride
PubChem CID161140290
Molecular FormulaC45H56Cl2N6O8
Molecular Weight879.88 g/mol
Exact Mass878.35
IUPAC Name6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride
SMILESCO.CO.COC(=O)c1ccc2c(n1)CCN(Cc1ccccc1)C2.COC(=O)c1ccc2c(n1)CCNC2.Cl.Cl.O=C(O)c1ccc2c(n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C17H18N2O2.C16H16N2O2.C10H12N2O2.2CH4O.2ClH/c1-21-17(20)16-8-7-14-12-19(10-9-15(14)18-16)11-13-5-3-2-4-6-13;19-16(20)15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;2*1-2;;/h2-8H,9-12H2,1H3;1-7H,8-11H2,(H,19,20);2-3,11H,4-6H2,1H3;2*2H,1H3;2*1H
InChIKeyDSPMKEFUOAMGKR-UHFFFAOYSA-N
XLogP5.34
TPSA187.54 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.88
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Uranium quinolinate
CID 129693513
Vanadium quinolate
CID 129827516
Methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
CID 58567103
Methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
CID 58567108
6-[2,3-Diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid
CID 67609615
Methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate
CID 89324045
6-[[4-[[4-[2-(3-Aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 121299431
6-[[[6-[[Bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-methyl-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 155132991
tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate;tert-butyl 2-chloro-2,5,7,8-tetrahydro-1H-1,6-naphthyridine-6-carboxylate;6-O-tert-butyl 2-O-methyl 5-oxo-7,8-dihydro-1,6-naphthyridine-2,6-dicarboxylate;methyl 5-oxo-7,8-dihydro-6H-1,6-naphthyridine-2-carboxylate
CID 157121652
6-[[2-[(6-Carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
CID 157307242
lithium;alumane;azane;hydride;1-methyl-3,4-dihydro-2H-quinoline-2-carboxamide;(1-methyl-3,4-dihydro-2H-quinolin-2-yl)methanamine;methyl 1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate;quinoline-2-carboxylic acid;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 157433879
Methyl 6-(chloromethyl)pyridine-2-carboxylate;methyl 6-(1,4,8-triaza-11-azoniabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylate;1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;6-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-ylmethyl)pyridine-2-carboxylic acid;chloride
CID 157437666

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride?
The IUPAC name of 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride (CID 161140290) is 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride.
What is the SMILES notation for 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride?
The canonical SMILES for 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride is CO.CO.COC(=O)c1ccc2c(n1)CCN(Cc1ccccc1)C2.COC(=O)c1ccc2c(n1)CCNC2.Cl.Cl.O=C(O)c1ccc2c(n1)CCN(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride?
The InChIKey is DSPMKEFUOAMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.C16H16N2O2.C10H12N2O2.2CH4O.2ClH/c1-21-17(20)16-8-7-14-12-19(10-9-15(14)18-16)11-13-5-3-2-4-6-13;19-16(20)15-7-6-13-11-18(9-8-14(13)17-15)10-12-4-2-1-3-5-12;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;2*1-2;;/h2-8H,9-12H2,1H3;1-7H,8-11H2,(H,19,20);2-3,11H,4-6H2,1H3;2*2H,1H3;2*1H.
What are the key properties of 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride?
6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride has a molecular weight of 879.88 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid;methanol;methyl 6-benzyl-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 161140290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).