methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C19H18N4O3 — CID 50981124

IUPACmethyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1cccc3cccnc13)C2
InChIInChI=1S/C19H18N4O3/c1-26-19(25)16-11-14-12-22(9-4-10-23(14)21-16)18(24)15-7-2-5-13-6-3-8-20-17(13)15/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyGFCVLFCFLJYQAA-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.26
Rot. Bonds2

About methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50981124) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50981124
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namemethyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1cccc3cccnc13)C2
InChIInChI=1S/C19H18N4O3/c1-26-19(25)16-11-14-12-22(9-4-10-23(14)21-16)18(24)15-7-2-5-13-6-3-8-20-17(13)15/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyGFCVLFCFLJYQAA-UHFFFAOYSA-N
XLogP2.26
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50981124) is methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)c1cccc3cccnc13)C2.
What is the InChIKey of methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is GFCVLFCFLJYQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-26-19(25)16-11-14-12-22(9-4-10-23(14)21-16)18(24)15-7-2-5-13-6-3-8-20-17(13)15/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50981124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).