methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate

C25H32N2O5 — CID 73256813

IUPACmethyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C25H32N2O5/c1-16(2)13-20(24(28)32-5)26-25(29)27-12-11-18-14-21(30-3)22(31-4)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-16,20,23H,11-13H2,1-5H3,(H,26,29)
InChIKeyUTCMJHDRMNTMGI-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.95
Rot. Bonds7

About methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate

methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 73256813) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate
PubChem CID73256813
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namemethyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C25H32N2O5/c1-16(2)13-20(24(28)32-5)26-25(29)27-12-11-18-14-21(30-3)22(31-4)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-16,20,23H,11-13H2,1-5H3,(H,26,29)
InChIKeyUTCMJHDRMNTMGI-UHFFFAOYSA-N
XLogP3.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
(1S)-N-[(2S)-1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41062393
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96565038
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate (CID 73256813) is methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is UTCMJHDRMNTMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(2)13-20(24(28)32-5)26-25(29)27-12-11-18-14-21(30-3)22(31-4)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-16,20,23H,11-13H2,1-5H3,(H,26,29).
What are the key properties of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 440.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 73256813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).