(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide

C18H31N5O2 — CID 96575779

IUPAC(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide
SMILESCC(=O)N[C@H](C)CC(=O)NCc1cc2n(n1)CCCN(CC(C)C)C2
InChIInChI=1S/C18H31N5O2/c1-13(2)11-22-6-5-7-23-17(12-22)9-16(21-23)10-19-18(25)8-14(3)20-15(4)24/h9,13-14H,5-8,10-12H2,1-4H3,(H,19,25)(H,20,24)/t14-/m1/s1
InChIKeyYKNVRDKQGOCMNF-CQSZACIVSA-N
MW349.48 g/mol
LogP1.28
Rot. Bonds7

About (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide

(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide (PubChem CID 96575779) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide
PubChem CID96575779
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide
SMILESCC(=O)N[C@H](C)CC(=O)NCc1cc2n(n1)CCCN(CC(C)C)C2
InChIInChI=1S/C18H31N5O2/c1-13(2)11-22-6-5-7-23-17(12-22)9-16(21-23)10-19-18(25)8-14(3)20-15(4)24/h9,13-14H,5-8,10-12H2,1-4H3,(H,19,25)(H,20,24)/t14-/m1/s1
InChIKeyYKNVRDKQGOCMNF-CQSZACIVSA-N
XLogP1.28
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(4-methoxyphenyl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
CID 70733345
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
N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]isoquinoline-1-carboxamide
CID 70730638
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
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
2-(4-acetylphenoxy)-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70748043
(3R)-3-(2-methylimidazol-1-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide
CID 96581008
1-methyl-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]pyrazole-4-carboxamide
CID 70777129
N-[[5-[(2R)-2,3-dihydroxypropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 96577631
1-methyl-N-[[5-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 70715176

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide?
The IUPAC name of (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide (CID 96575779) is (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide?
The canonical SMILES for (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide is CC(=O)N[C@H](C)CC(=O)NCc1cc2n(n1)CCCN(CC(C)C)C2.
What is the InChIKey of (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide?
The InChIKey is YKNVRDKQGOCMNF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13(2)11-22-6-5-7-23-17(12-22)9-16(21-23)10-19-18(25)8-14(3)20-15(4)24/h9,13-14H,5-8,10-12H2,1-4H3,(H,19,25)(H,20,24)/t14-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide?
(3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide has a molecular weight of 349.48 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]butanamide is sourced from PubChem (CID 96575779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).