8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid

C21H31N5O7 — CID 155870122

IUPAC8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid
SMILESO=C(NCCN1CCCC1)c1ncn2c1CN(C(=O)C1CC(O)C1)CCC2.O=C(O)C(=O)O
InChIInChI=1S/C19H29N5O3.C2H2O4/c25-15-10-14(11-15)19(27)23-7-3-8-24-13-21-17(16(24)12-23)18(26)20-4-9-22-5-1-2-6-22;3-1(4)2(5)6/h13-15,25H,1-12H2,(H,20,26);(H,3,4)(H,5,6)
InChIKeyXZYGMSVFICGRPC-UHFFFAOYSA-N
MW465.51 g/mol
LogP-0.63
Rot. Bonds5

About 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid

8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid (PubChem CID 155870122) has the molecular formula C21H31N5O7 and a molecular weight of 465.51 g/mol. Its IUPAC name is 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid.

Molecular Properties

Compound Name8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid
PubChem CID155870122
Molecular FormulaC21H31N5O7
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid
SMILESO=C(NCCN1CCCC1)c1ncn2c1CN(C(=O)C1CC(O)C1)CCC2.O=C(O)C(=O)O
InChIInChI=1S/C19H29N5O3.C2H2O4/c25-15-10-14(11-15)19(27)23-7-3-8-24-13-21-17(16(24)12-23)18(26)20-4-9-22-5-1-2-6-22;3-1(4)2(5)6/h13-15,25H,1-12H2,(H,20,26);(H,3,4)(H,5,6)
InChIKeyXZYGMSVFICGRPC-UHFFFAOYSA-N
XLogP-0.63
TPSA165.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxycyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131687494
5-(2-pyrrolidin-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 60725088
N-(2-pyrrolidin-1-ylethyl)-2H-triazole-4-carboxamide
CID 112732753
N-cyclopentyl-8-(thiadiazole-4-carbonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 131690264
N-pentan-3-yl-6-(pyrrolidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 155872309
N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide
CID 114918151
N-phenyl-8-(thiadiazole-4-carbonyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 131690336
1-(2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
CID 42880898
(4-methylcyclohexyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131682998
N,N-diethyl-6-(pyrrolidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 155871765
5-hydroxy-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 63860872
2-methyl-N-(2-piperidin-1-ylethyl)-1H-imidazole-5-carboxamide
CID 138993912

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid?
The IUPAC name of 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid (CID 155870122) is 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid.
What is the SMILES notation for 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid?
The canonical SMILES for 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid is O=C(NCCN1CCCC1)c1ncn2c1CN(C(=O)C1CC(O)C1)CCC2.O=C(O)C(=O)O.
What is the InChIKey of 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid?
The InChIKey is XZYGMSVFICGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.C2H2O4/c25-15-10-14(11-15)19(27)23-7-3-8-24-13-21-17(16(24)12-23)18(26)20-4-9-22-5-1-2-6-22;3-1(4)2(5)6/h13-15,25H,1-12H2,(H,20,26);(H,3,4)(H,5,6).
What are the key properties of 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid?
8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid has a molecular weight of 465.51 g/mol, XLogP of -0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxycyclobutanecarbonyl)-N-(2-pyrrolidin-1-ylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide;oxalic acid is sourced from PubChem (CID 155870122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).