N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide

C22H27N5O — CID 70730638

IUPACN-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide
SMILESCC(C)CN1CCCn2nc(CNC(=O)c3nccc4ccccc34)cc2C1
InChIInChI=1S/C22H27N5O/c1-16(2)14-26-10-5-11-27-19(15-26)12-18(25-27)13-24-22(28)21-20-7-4-3-6-17(20)8-9-23-21/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3,(H,24,28)
InChIKeyFLUDZKHQTWUWIQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.22
Rot. Bonds5

About N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide

N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide (PubChem CID 70730638) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide
PubChem CID70730638
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide
SMILESCC(C)CN1CCCn2nc(CNC(=O)c3nccc4ccccc34)cc2C1
InChIInChI=1S/C22H27N5O/c1-16(2)14-26-10-5-11-27-19(15-26)12-18(25-27)13-24-22(28)21-20-7-4-3-6-17(20)8-9-23-21/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3,(H,24,28)
InChIKeyFLUDZKHQTWUWIQ-UHFFFAOYSA-N
XLogP3.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
CID 70733345
2-(azocan-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
CID 70759919
1-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 70758010
(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide
CID 96575779
1-(2,3-dimethylphenyl)-3-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70785805
N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclopentanamine
CID 70753887
1-methyl-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrazole-4-carboxamide
CID 70777129
2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 96576167
N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrimidin-2-amine
CID 72892667
2-(4-acetylphenoxy)-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70748043
2-methyl-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 72940103
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
CID 122354329

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide (CID 70730638) is N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide is CC(C)CN1CCCn2nc(CNC(=O)c3nccc4ccccc34)cc2C1.
What is the InChIKey of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide?
The InChIKey is FLUDZKHQTWUWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16(2)14-26-10-5-11-27-19(15-26)12-18(25-27)13-24-22(28)21-20-7-4-3-6-17(20)8-9-23-21/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3,(H,24,28).
What are the key properties of N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide?
N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 70730638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).