2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid

C22H35N3O4 — CID 90375095

IUPAC2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCN(C)CC1CCC(CN(Cc2cc(C(=O)O)ccn2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H35N3O4/c1-22(2,3)29-21(28)25(15-19-12-18(20(26)27)10-11-23-19)14-17-8-6-16(7-9-17)13-24(4)5/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,26,27)
InChIKeyHDQSUBOYFMGCSR-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.88
Rot. Bonds7

About 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid

2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 90375095) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
PubChem CID90375095
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
SMILESCN(C)CC1CCC(CN(Cc2cc(C(=O)O)ccn2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H35N3O4/c1-22(2,3)29-21(28)25(15-19-12-18(20(26)27)10-11-23-19)14-17-8-6-16(7-9-17)13-24(4)5/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,26,27)
InChIKeyHDQSUBOYFMGCSR-UHFFFAOYSA-N
XLogP3.88
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid (CID 90375095) is 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid is CN(C)CC1CCC(CN(Cc2cc(C(=O)O)ccn2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is HDQSUBOYFMGCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-22(2,3)29-21(28)25(15-19-12-18(20(26)27)10-11-23-19)14-17-8-6-16(7-9-17)13-24(4)5/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,26,27).
What are the key properties of 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid?
2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90375095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).