1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone

C21H27N5O3 — CID 135102257

IUPAC1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone
SMILESCc1cccnc1C(=O)N1CCC[C@]2(CO)CCN(C(=O)Cn3cccn3)C[C@@H]12
InChIInChI=1S/C21H27N5O3/c1-16-5-2-8-22-19(16)20(29)26-11-3-6-21(15-27)7-12-24(13-17(21)26)18(28)14-25-10-4-9-23-25/h2,4-5,8-10,17,27H,3,6-7,11-15H2,1H3/t17-,21-/m1/s1
InChIKeyPOJNGGCUKVUZPB-DYESRHJHSA-N
MW397.48 g/mol
LogP1.10
Rot. Bonds4

About 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone (PubChem CID 135102257) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone
PubChem CID135102257
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone
SMILESCc1cccnc1C(=O)N1CCC[C@]2(CO)CCN(C(=O)Cn3cccn3)C[C@@H]12
InChIInChI=1S/C21H27N5O3/c1-16-5-2-8-22-19(16)20(29)26-11-3-6-21(15-27)7-12-24(13-17(21)26)18(28)14-25-10-4-9-23-25/h2,4-5,8-10,17,27H,3,6-7,11-15H2,1H3/t17-,21-/m1/s1
InChIKeyPOJNGGCUKVUZPB-DYESRHJHSA-N
XLogP1.10
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone (CID 135102257) is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone is Cc1cccnc1C(=O)N1CCC[C@]2(CO)CCN(C(=O)Cn3cccn3)C[C@@H]12.
What is the InChIKey of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone?
The InChIKey is POJNGGCUKVUZPB-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16-5-2-8-22-19(16)20(29)26-11-3-6-21(15-27)7-12-24(13-17(21)26)18(28)14-25-10-4-9-23-25/h2,4-5,8-10,17,27H,3,6-7,11-15H2,1H3/t17-,21-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone?
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone has a molecular weight of 397.48 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-(3-methylpyridine-2-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 135102257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).