6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid

C21H27N3O5S — CID 154916991

IUPAC6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid
SMILESO=C(c1cccc(=O)[nH]1)N1CCC[C@]2(CO)CCN(Cc3ccsc3)C[C@@H]12.O=CO
InChIInChI=1S/C20H25N3O3S.CH2O2/c24-14-20-6-2-8-23(19(26)16-3-1-4-18(25)21-16)17(20)12-22(9-7-20)11-15-5-10-27-13-15;2-1-3/h1,3-5,10,13,17,24H,2,6-9,11-12,14H2,(H,21,25);1H,(H,2,3)/t17-,20-;/m1./s1
InChIKeyOTXLQXXGSMITEH-OGPPPPIKSA-N
MW433.53 g/mol
LogP1.63
Rot. Bonds4

About 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid

6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid (PubChem CID 154916991) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid.

Molecular Properties

Compound Name6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid
PubChem CID154916991
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid
SMILESO=C(c1cccc(=O)[nH]1)N1CCC[C@]2(CO)CCN(Cc3ccsc3)C[C@@H]12.O=CO
InChIInChI=1S/C20H25N3O3S.CH2O2/c24-14-20-6-2-8-23(19(26)16-3-1-4-18(25)21-16)17(20)12-22(9-7-20)11-15-5-10-27-13-15;2-1-3/h1,3-5,10,13,17,24H,2,6-9,11-12,14H2,(H,21,25);1H,(H,2,3)/t17-,20-;/m1./s1
InChIKeyOTXLQXXGSMITEH-OGPPPPIKSA-N
XLogP1.63
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 97381124
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
[(4aS,8aS)-1-methyl-7-[(4-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135100909
(3aR,7aR)-1-methylsulfonyl-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 97381142
6-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 91793447
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345
9-(thiophen-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833216
6-oxo-N-(2-thiophen-3-ylethyl)-1H-pyridine-2-carboxamide
CID 114040347
(5S)-9-(thiophen-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97370835
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid?
The IUPAC name of 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid (CID 154916991) is 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid.
What is the SMILES notation for 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid?
The canonical SMILES for 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid is O=C(c1cccc(=O)[nH]1)N1CCC[C@]2(CO)CCN(Cc3ccsc3)C[C@@H]12.O=CO.
What is the InChIKey of 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid?
The InChIKey is OTXLQXXGSMITEH-OGPPPPIKSA-N. The full InChI is InChI=1S/C20H25N3O3S.CH2O2/c24-14-20-6-2-8-23(19(26)16-3-1-4-18(25)21-16)17(20)12-22(9-7-20)11-15-5-10-27-13-15;2-1-3/h1,3-5,10,13,17,24H,2,6-9,11-12,14H2,(H,21,25);1H,(H,2,3)/t17-,20-;/m1./s1.
What are the key properties of 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid?
6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid has a molecular weight of 433.53 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aS)-4a-(hydroxymethyl)-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-1-carbonyl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 154916991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).