3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

C24H25N3O2 — CID 118598154

IUPAC3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cccc(N(C)c2ccc3c(c2)CC[C@H]3CNc2cnccc2C(=O)O)c1
InChIInChI=1S/C24H25N3O2/c1-16-4-3-5-19(12-16)27(2)20-8-9-21-17(13-20)6-7-18(21)14-26-23-15-25-11-10-22(23)24(28)29/h3-5,8-13,15,18,26H,6-7,14H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyOZGYDTAUUPCXHM-SFHVURJKSA-N
MW387.48 g/mol
LogP5.00
Rot. Bonds6

About 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598154) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118598154
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cccc(N(C)c2ccc3c(c2)CC[C@H]3CNc2cnccc2C(=O)O)c1
InChIInChI=1S/C24H25N3O2/c1-16-4-3-5-19(12-16)27(2)20-8-9-21-17(13-20)6-7-18(21)14-26-23-15-25-11-10-22(23)24(28)29/h3-5,8-13,15,18,26H,6-7,14H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyOZGYDTAUUPCXHM-SFHVURJKSA-N
XLogP5.00
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118598154) is 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is Cc1cccc(N(C)c2ccc3c(c2)CC[C@H]3CNc2cnccc2C(=O)O)c1.
What is the InChIKey of 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is OZGYDTAUUPCXHM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-16-4-3-5-19(12-16)27(2)20-8-9-21-17(13-20)6-7-18(21)14-26-23-15-25-11-10-22(23)24(28)29/h3-5,8-13,15,18,26H,6-7,14H2,1-2H3,(H,28,29)/t18-/m0/s1.
What are the key properties of 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-5-(N,3-dimethylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).