2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid

C16H23N3O3 — CID 135104804

IUPAC2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid
SMILESCN1CCC[C@]2(CO)CCN(c3ncccc3C(=O)O)C[C@@H]12
InChIInChI=1S/C16H23N3O3/c1-18-8-3-5-16(11-20)6-9-19(10-13(16)18)14-12(15(21)22)4-2-7-17-14/h2,4,7,13,20H,3,5-6,8-11H2,1H3,(H,21,22)/t13-,16-/m1/s1
InChIKeyWPMXRBIJLDZCMW-CZUORRHYSA-N
MW305.38 g/mol
LogP1.06
Rot. Bonds3

About 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid

2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid (PubChem CID 135104804) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid
PubChem CID135104804
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid
SMILESCN1CCC[C@]2(CO)CCN(c3ncccc3C(=O)O)C[C@@H]12
InChIInChI=1S/C16H23N3O3/c1-18-8-3-5-16(11-20)6-9-19(10-13(16)18)14-12(15(21)22)4-2-7-17-14/h2,4,7,13,20H,3,5-6,8-11H2,1H3,(H,21,22)/t13-,16-/m1/s1
InChIKeyWPMXRBIJLDZCMW-CZUORRHYSA-N
XLogP1.06
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid (CID 135104804) is 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid is CN1CCC[C@]2(CO)CCN(c3ncccc3C(=O)O)C[C@@H]12.
What is the InChIKey of 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid?
The InChIKey is WPMXRBIJLDZCMW-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-18-8-3-5-16(11-20)6-9-19(10-13(16)18)14-12(15(21)22)4-2-7-17-14/h2,4,7,13,20H,3,5-6,8-11H2,1H3,(H,21,22)/t13-,16-/m1/s1.
What are the key properties of 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid?
2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135104804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).