1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid

C27H39N3O7 — CID 67537629

IUPAC1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
SMILESNC(=O)c1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H37N3O3.C2H2O4/c26-24(30)20-9-10-21-19(15-20)11-14-28(23(21)18-7-3-1-4-8-18)22(29)16-27-17-25(31)12-5-2-6-13-25;3-1(4)2(5)6/h9-10,15,18,23,27,31H,1-8,11-14,16-17H2,(H2,26,30);(H,3,4)(H,5,6)
InChIKeyVTMNADQIHXPLJX-UHFFFAOYSA-N
MW517.62 g/mol
LogP2.23
Rot. Bonds6

About 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid

1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid (PubChem CID 67537629) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
PubChem CID67537629
Molecular FormulaC27H39N3O7
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Name1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
SMILESNC(=O)c1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H37N3O3.C2H2O4/c26-24(30)20-9-10-21-19(15-20)11-14-28(23(21)18-7-3-1-4-8-18)22(29)16-27-17-25(31)12-5-2-6-13-25;3-1(4)2(5)6/h9-10,15,18,23,27,31H,1-8,11-14,16-17H2,(H2,26,30);(H,3,4)(H,5,6)
InChIKeyVTMNADQIHXPLJX-UHFFFAOYSA-N
XLogP2.23
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid (CID 67537629) is 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid is NC(=O)c1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid?
The InChIKey is VTMNADQIHXPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3.C2H2O4/c26-24(30)20-9-10-21-19(15-20)11-14-28(23(21)18-7-3-1-4-8-18)22(29)16-27-17-25(31)12-5-2-6-13-25;3-1(4)2(5)6/h9-10,15,18,23,27,31H,1-8,11-14,16-17H2,(H2,26,30);(H,3,4)(H,5,6).
What are the key properties of 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid?
1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid has a molecular weight of 517.62 g/mol, XLogP of 2.23, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid is sourced from PubChem (CID 67537629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).