[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid

C17H25N2O6P — CID 139684488

IUPAC[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)N(CC(C)C)CP(=O)(O)O
InChIInChI=1S/C17H25N2O6P/c1-12(2)9-18(11-26(22,23)24)17(21)19-10-14-7-5-4-6-13(14)8-15(19)16(20)25-3/h4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyJFKYWUPAMNEGNR-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.80
Rot. Bonds5

About [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid

[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid (PubChem CID 139684488) has the molecular formula C17H25N2O6P and a molecular weight of 384.37 g/mol. Its IUPAC name is [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
PubChem CID139684488
Molecular FormulaC17H25N2O6P
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)N(CC(C)C)CP(=O)(O)O
InChIInChI=1S/C17H25N2O6P/c1-12(2)9-18(11-26(22,23)24)17(21)19-10-14-7-5-4-6-13(14)8-15(19)16(20)25-3/h4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyJFKYWUPAMNEGNR-UHFFFAOYSA-N
XLogP1.80
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(6-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684457
[(5-bromo-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid
CID 139684499
methyl 8-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139684492
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl (3S)-2-[(3-methoxy-3-oxopropyl)-prop-2-ynylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 22817804
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
benzyl 6-bromo-2-[diethoxyphosphorylmethyl(2-methylpropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139684504
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654

Frequently Asked Questions

What is the IUPAC name of [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
The IUPAC name of [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid (CID 139684488) is [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid.
What is the SMILES notation for [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
The canonical SMILES for [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid is COC(=O)C1Cc2ccccc2CN1C(=O)N(CC(C)C)CP(=O)(O)O.
What is the InChIKey of [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
The InChIKey is JFKYWUPAMNEGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2O6P/c1-12(2)9-18(11-26(22,23)24)17(21)19-10-14-7-5-4-6-13(14)8-15(19)16(20)25-3/h4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24).
What are the key properties of [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid?
[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid has a molecular weight of 384.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-(2-methylpropyl)amino]methylphosphonic acid is sourced from PubChem (CID 139684488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).