4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide

C21H27N5O2 — CID 53165364

IUPAC4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
SMILESO=C1NCCCn2nc(C3CCN(C(=O)NCCc4ccccc4)CC3)cc21
InChIInChI=1S/C21H27N5O2/c27-20-19-15-18(24-26(19)12-4-10-22-20)17-8-13-25(14-9-17)21(28)23-11-7-16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,22,27)(H,23,28)
InChIKeyNRDDSBLZPGHMNL-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.15
Rot. Bonds4

About 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide

4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide (PubChem CID 53165364) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
PubChem CID53165364
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
SMILESO=C1NCCCn2nc(C3CCN(C(=O)NCCc4ccccc4)CC3)cc21
InChIInChI=1S/C21H27N5O2/c27-20-19-15-18(24-26(19)12-4-10-22-20)17-8-13-25(14-9-17)21(28)23-11-7-16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,22,27)(H,23,28)
InChIKeyNRDDSBLZPGHMNL-UHFFFAOYSA-N
XLogP2.15
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165271
2-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165281
4-[(2-methylimidazol-1-yl)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 71781142
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
N-(2-phenylethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
CID 119060560
N-(2-phenylethyl)diazinane-1-carboxamide
CID 69213478
(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201311
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330
3-(3-cyclopropyl-1,2,4-triazol-4-yl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 163339671
4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 72867590
N-(2-phenylethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 91905600
3-[2-[(4-aminopiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63793349

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide?
The IUPAC name of 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide (CID 53165364) is 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide is O=C1NCCCn2nc(C3CCN(C(=O)NCCc4ccccc4)CC3)cc21.
What is the InChIKey of 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide?
The InChIKey is NRDDSBLZPGHMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-20-19-15-18(24-26(19)12-4-10-22-20)17-8-13-25(14-9-17)21(28)23-11-7-16-5-2-1-3-6-16/h1-3,5-6,15,17H,4,7-14H2,(H,22,27)(H,23,28).
What are the key properties of 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide?
4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-phenylethyl)piperidine-1-carboxamide is sourced from PubChem (CID 53165364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).