3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid

C50H64N6O9 — CID 158515712

IUPAC3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid
SMILESCOc1[nH]c(C)cc(=O)c1CN.COc1[nH]c(C)cc(=O)c1CNC(=O)c1c(C)n(C(C)C2CCOCC2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCOCC1
InChIInChI=1S/C25H31N3O4.C17H21NO3.C8H12N2O2/c1-15-13-22(29)20(25(27-15)31-4)14-26-24(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18;1-11(13-7-9-21-10-8-13)18-12(2)16(17(19)20)14-5-3-4-6-15(14)18;1-5-3-7(11)6(4-9)8(10-5)12-2/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29);3-6,11,13H,7-10H2,1-2H3,(H,19,20);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyHLPFMUWVYGBOJP-UHFFFAOYSA-N
MW893.09 g/mol
LogP7.66
Rot. Bonds11

About 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid

3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid (PubChem CID 158515712) has the molecular formula C50H64N6O9 and a molecular weight of 893.09 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid
PubChem CID158515712
Molecular FormulaC50H64N6O9
Molecular Weight893.09 g/mol
Exact Mass892.47
IUPAC Name3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid
SMILESCOc1[nH]c(C)cc(=O)c1CN.COc1[nH]c(C)cc(=O)c1CNC(=O)c1c(C)n(C(C)C2CCOCC2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCOCC1
InChIInChI=1S/C25H31N3O4.C17H21NO3.C8H12N2O2/c1-15-13-22(29)20(25(27-15)31-4)14-26-24(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18;1-11(13-7-9-21-10-8-13)18-12(2)16(17(19)20)14-5-3-4-6-15(14)18;1-5-3-7(11)6(4-9)8(10-5)12-2/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29);3-6,11,13H,7-10H2,1-2H3,(H,19,20);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyHLPFMUWVYGBOJP-UHFFFAOYSA-N
XLogP7.66
TPSA204.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 57.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid (CID 158515712) is 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid is COc1[nH]c(C)cc(=O)c1CN.COc1[nH]c(C)cc(=O)c1CNC(=O)c1c(C)n(C(C)C2CCOCC2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCOCC1.
What is the InChIKey of 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid?
The InChIKey is HLPFMUWVYGBOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4.C17H21NO3.C8H12N2O2/c1-15-13-22(29)20(25(27-15)31-4)14-26-24(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18;1-11(13-7-9-21-10-8-13)18-12(2)16(17(19)20)14-5-3-4-6-15(14)18;1-5-3-7(11)6(4-9)8(10-5)12-2/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29);3-6,11,13H,7-10H2,1-2H3,(H,19,20);3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid?
3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid has a molecular weight of 893.09 g/mol, XLogP of 7.66, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 158515712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).