3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C24H25N3O2 — CID 155315090

IUPAC3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1ccc(Nc2ccc3c(c2)CCC[C@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O2/c1-16-5-7-19(8-6-16)27-20-9-10-21-17(13-20)3-2-4-18(21)14-26-23-15-25-12-11-22(23)24(28)29/h5-13,15,18,26-27H,2-4,14H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyCPPISZDPXYJDKQ-SFHVURJKSA-N
MW387.48 g/mol
LogP5.36
Rot. Bonds6

About 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 155315090) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID155315090
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1ccc(Nc2ccc3c(c2)CCC[C@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O2/c1-16-5-7-19(8-6-16)27-20-9-10-21-17(13-20)3-2-4-18(21)14-26-23-15-25-12-11-22(23)24(28)29/h5-13,15,18,26-27H,2-4,14H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyCPPISZDPXYJDKQ-SFHVURJKSA-N
XLogP5.36
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 155315090) is 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is Cc1ccc(Nc2ccc3c(c2)CCC[C@H]3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is CPPISZDPXYJDKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-16-5-7-19(8-6-16)27-20-9-10-21-17(13-20)3-2-4-18(21)14-26-23-15-25-12-11-22(23)24(28)29/h5-13,15,18,26-27H,2-4,14H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-(4-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155315090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).