benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride

C27H29Cl2N3O4 — CID 177314615

IUPACbenzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
SMILESCOc1cccc(C[C@@H](N)COc2ccc3cnc(C)cc3c2C(=O)OCc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C27H27N3O4.2ClH/c1-18-13-23-20(15-29-18)11-12-24(26(23)27(31)34-16-19-7-4-3-5-8-19)33-17-21(28)14-22-9-6-10-25(30-22)32-2;;/h3-13,15,21H,14,16-17,28H2,1-2H3;2*1H/t21-;;/m1../s1
InChIKeyOWTKCTHLYFAMHF-GHVWMZMZSA-N
MW530.45 g/mol
LogP5.10
Rot. Bonds9

About benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride

benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride (PubChem CID 177314615) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
PubChem CID177314615
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Namebenzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
SMILESCOc1cccc(C[C@@H](N)COc2ccc3cnc(C)cc3c2C(=O)OCc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C27H27N3O4.2ClH/c1-18-13-23-20(15-29-18)11-12-24(26(23)27(31)34-16-19-7-4-3-5-8-19)33-17-21(28)14-22-9-6-10-25(30-22)32-2;;/h3-13,15,21H,14,16-17,28H2,1-2H3;2*1H/t21-;;/m1../s1
InChIKeyOWTKCTHLYFAMHF-GHVWMZMZSA-N
XLogP5.10
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085085
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-8-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085074
benzyl 6-[(2R)-2-amino-3-(6-bromo-4-methyl-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate
CID 171085021
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
benzyl 3-fluoro-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-methyl-2-pyridinyl)propoxy]quinoline-5-carboxylate
CID 171085012
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
CID 175481649
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride?
The IUPAC name of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride (CID 177314615) is benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride is COc1cccc(C[C@@H](N)COc2ccc3cnc(C)cc3c2C(=O)OCc2ccccc2)n1.Cl.Cl.
What is the InChIKey of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride?
The InChIKey is OWTKCTHLYFAMHF-GHVWMZMZSA-N. The full InChI is InChI=1S/C27H27N3O4.2ClH/c1-18-13-23-20(15-29-18)11-12-24(26(23)27(31)34-16-19-7-4-3-5-8-19)33-17-21(28)14-22-9-6-10-25(30-22)32-2;;/h3-13,15,21H,14,16-17,28H2,1-2H3;2*1H/t21-;;/m1../s1.
What are the key properties of benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride?
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride has a molecular weight of 530.45 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride is sourced from PubChem (CID 177314615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).