(4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid

C22H32N4O4 — CID 155972584

IUPAC(4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid
SMILESCC(=O)O.CC(=O)O.c1ccc(-n2cccn2)c(CN2CC[C@@H]3NCCC[C@@H]3C2)c1
InChIInChI=1S/C18H24N4.2C2H4O2/c1-2-7-18(22-11-4-10-20-22)16(5-1)14-21-12-8-17-15(13-21)6-3-9-19-17;2*1-2(3)4/h1-2,4-5,7,10-11,15,17,19H,3,6,8-9,12-14H2;2*1H3,(H,3,4)/t15-,17+;;/m1../s1
InChIKeySSNVLHWZXRSDQK-CKDKJTBNSA-N
MW416.52 g/mol
LogP2.63
Rot. Bonds3

About (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid

(4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid (PubChem CID 155972584) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid.

Molecular Properties

Compound Name(4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid
PubChem CID155972584
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid
SMILESCC(=O)O.CC(=O)O.c1ccc(-n2cccn2)c(CN2CC[C@@H]3NCCC[C@@H]3C2)c1
InChIInChI=1S/C18H24N4.2C2H4O2/c1-2-7-18(22-11-4-10-20-22)16(5-1)14-21-12-8-17-15(13-21)6-3-9-19-17;2*1-2(3)4/h1-2,4-5,7,10-11,15,17,19H,3,6,8-9,12-14H2;2*1H3,(H,3,4)/t15-,17+;;/m1../s1
InChIKeySSNVLHWZXRSDQK-CKDKJTBNSA-N
XLogP2.63
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid?
The IUPAC name of (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid (CID 155972584) is (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid.
What is the SMILES notation for (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid?
The canonical SMILES for (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid is CC(=O)O.CC(=O)O.c1ccc(-n2cccn2)c(CN2CC[C@@H]3NCCC[C@@H]3C2)c1.
What is the InChIKey of (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid?
The InChIKey is SSNVLHWZXRSDQK-CKDKJTBNSA-N. The full InChI is InChI=1S/C18H24N4.2C2H4O2/c1-2-7-18(22-11-4-10-20-22)16(5-1)14-21-12-8-17-15(13-21)6-3-9-19-17;2*1-2(3)4/h1-2,4-5,7,10-11,15,17,19H,3,6,8-9,12-14H2;2*1H3,(H,3,4)/t15-,17+;;/m1../s1.
What are the key properties of (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid?
(4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid has a molecular weight of 416.52 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(2-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine;acetic acid is sourced from PubChem (CID 155972584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).