1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid

C14H18N4O3 — CID 74244449

IUPAC1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CC2)CCN(c2cnccn2)C1
InChIInChI=1S/C14H18N4O3/c19-13(10-1-2-10)18-6-5-17(8-11(9-18)14(20)21)12-7-15-3-4-16-12/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,20,21)
InChIKeyXDQURJUGIJMRTM-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.24
Rot. Bonds3

About 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid

1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid (PubChem CID 74244449) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid
PubChem CID74244449
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CC2)CCN(c2cnccn2)C1
InChIInChI=1S/C14H18N4O3/c19-13(10-1-2-10)18-6-5-17(8-11(9-18)14(20)21)12-7-15-3-4-16-12/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,20,21)
InChIKeyXDQURJUGIJMRTM-UHFFFAOYSA-N
XLogP0.24
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 155510142
(3-aminocyclopentyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 66009185
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
3-[(3R)-1-(1-pyrazin-2-ylpiperidine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124701658
morpholin-4-yl-(1-pyrazin-2-ylazetidin-3-yl)methanone
CID 163352710
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 36990549
ethyl (3S)-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 32647962
N-phenyl-2-[4-(1-pyrazin-2-ylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 43062241
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95272185
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 120632592
[4-(2-phenoxyethyl)piperazin-1-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 51934537

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid (CID 74244449) is 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid is O=C(O)C1CN(C(=O)C2CC2)CCN(c2cnccn2)C1.
What is the InChIKey of 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid?
The InChIKey is XDQURJUGIJMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-13(10-1-2-10)18-6-5-17(8-11(9-18)14(20)21)12-7-15-3-4-16-12/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,20,21).
What are the key properties of 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid?
1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74244449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).