3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

About 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 160842128) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name	3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID	160842128
Molecular Formula	C29H35N3O2
Molecular Weight	457.62 g/mol
Exact Mass	457.27
IUPAC Name	3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILES	CC(C)Cc1ccc(N(C)c2ccc3c(c2)CCN(C)[C@H]3CCc2cnccc2C(=O)O)cc1
InChI	InChI=1S/C29H35N3O2/c1-20(2)17-21-5-8-24(9-6-21)32(4)25-10-11-26-22(18-25)14-16-31(3)28(26)12-7-23-19-30-15-13-27(23)29(33)34/h5-6,8-11,13,15,18-20,28H,7,12,14,16-17H2,1-4H3,(H,33,34)/t28-/m0/s1
InChIKey	SIDYXTAVMXLJSF-NDEPHWFRSA-N
XLogP	5.91
TPSA	56.67 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 160842128) is 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CC(C)Cc1ccc(N(C)c2ccc3c(c2)CCN(C)[C@H]3CCc2cnccc2C(=O)O)cc1.

What is the InChIKey of 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is SIDYXTAVMXLJSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20(2)17-21-5-8-24(9-6-21)32(4)25-10-11-26-22(18-25)14-16-31(3)28(26)12-7-23-19-30-15-13-27(23)29(33)34/h5-6,8-11,13,15,18-20,28H,7,12,14,16-17H2,1-4H3,(H,33,34)/t28-/m0/s1.

What are the key properties of 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 457.62 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-methyl-6-[N-methyl-4-(2-methylpropyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 160842128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).