1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid

C25H33N5O4 — CID 171713214

IUPAC1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
SMILESCn1cc(CC(=O)N2CC[C@]3(CO)CCCN(Cc4ccn[nH]4)[C@H]3C2)c2ccccc21.O=CO
InChIInChI=1S/C24H31N5O2.CH2O2/c1-27-14-18(20-5-2-3-6-21(20)27)13-23(31)29-12-9-24(17-30)8-4-11-28(22(24)16-29)15-19-7-10-25-26-19;2-1-3/h2-3,5-7,10,14,22,30H,4,8-9,11-13,15-17H2,1H3,(H,25,26);1H,(H,2,3)/t22-,24-;/m0./s1
InChIKeyOKHIIFZLWVFTQC-XYOGLKKJSA-N
MW467.57 g/mol
LogP2.02
Rot. Bonds5

About 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid

1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid (PubChem CID 171713214) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
PubChem CID171713214
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid
SMILESCn1cc(CC(=O)N2CC[C@]3(CO)CCCN(Cc4ccn[nH]4)[C@H]3C2)c2ccccc21.O=CO
InChIInChI=1S/C24H31N5O2.CH2O2/c1-27-14-18(20-5-2-3-6-21(20)27)13-23(31)29-12-9-24(17-30)8-4-11-28(22(24)16-29)15-19-7-10-25-26-19;2-1-3/h2-3,5-7,10,14,22,30H,4,8-9,11-13,15-17H2,1H3,(H,25,26);1H,(H,2,3)/t22-,24-;/m0./s1
InChIKeyOKHIIFZLWVFTQC-XYOGLKKJSA-N
XLogP2.02
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid with MolForge

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Related Compounds

1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
CID 135118824
2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
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CID 135108380
1-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
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2-(1-methylindol-3-yl)-1-piperazin-1-ylethanone
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2-(1-methylindol-3-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
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1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
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1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
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1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
The IUPAC name of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid (CID 171713214) is 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid.
What is the SMILES notation for 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
The canonical SMILES for 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid is Cn1cc(CC(=O)N2CC[C@]3(CO)CCCN(Cc4ccn[nH]4)[C@H]3C2)c2ccccc21.O=CO.
What is the InChIKey of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
The InChIKey is OKHIIFZLWVFTQC-XYOGLKKJSA-N. The full InChI is InChI=1S/C24H31N5O2.CH2O2/c1-27-14-18(20-5-2-3-6-21(20)27)13-23(31)29-12-9-24(17-30)8-4-11-28(22(24)16-29)15-19-7-10-25-26-19;2-1-3/h2-3,5-7,10,14,22,30H,4,8-9,11-13,15-17H2,1H3,(H,25,26);1H,(H,2,3)/t22-,24-;/m0./s1.
What are the key properties of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid?
1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid has a molecular weight of 467.57 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-(1H-pyrazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(1-methylindol-3-yl)ethanone;formic acid is sourced from PubChem (CID 171713214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).