2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide

C21H27N5O2 — CID 146046666

IUPAC2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCCC(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C1
InChIInChI=1S/C21H27N5O2/c22-19(27)14-25-10-4-7-16(13-25)21(28)26-11-8-17-18(9-12-26)23-24-20(17)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H2,22,27)(H,23,24)
InChIKeyWPMYTUSJLAAYBA-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.20
Rot. Bonds4

About 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide

2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide (PubChem CID 146046666) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
PubChem CID146046666
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCCC(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C1
InChIInChI=1S/C21H27N5O2/c22-19(27)14-25-10-4-7-16(13-25)21(28)26-11-8-17-18(9-12-26)23-24-20(17)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H2,22,27)(H,23,24)
InChIKeyWPMYTUSJLAAYBA-UHFFFAOYSA-N
XLogP1.20
TPSA95.32 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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571618
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154821382
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
CID 146046591
2-[3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-1-yl]acetamide
CID 169422021
2-[3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 70767745
2-[(3S)-3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 96579249
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
2-[3-(2-pyridin-2-ylpiperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 131908358
2-[3-(4-methyl-2-phenylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 131911214
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 154569622

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide?
The IUPAC name of 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide (CID 146046666) is 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide?
The canonical SMILES for 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide is NC(=O)CN1CCCC(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)C1.
What is the InChIKey of 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide?
The InChIKey is WPMYTUSJLAAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-19(27)14-25-10-4-7-16(13-25)21(28)26-11-8-17-18(9-12-26)23-24-20(17)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H2,22,27)(H,23,24).
What are the key properties of 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide?
2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 146046666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).