[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C19H31N5O2 — CID 56900935

IUPAC[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCCOC1CCN(Cc2cc3n(n2)CCCN(C(=O)[C@@H]2CCN2)C3)CC1
InChIInChI=1S/C19H31N5O2/c1-2-26-17-5-10-22(11-6-17)13-15-12-16-14-23(8-3-9-24(16)21-15)19(25)18-4-7-20-18/h12,17-18,20H,2-11,13-14H2,1H3/t18-/m0/s1
InChIKeyOAHLOCJJCZUQDO-SFHVURJKSA-N
MW361.49 g/mol
LogP0.98
Rot. Bonds5

About [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 56900935) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID56900935
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCCOC1CCN(Cc2cc3n(n2)CCCN(C(=O)[C@@H]2CCN2)C3)CC1
InChIInChI=1S/C19H31N5O2/c1-2-26-17-5-10-22(11-6-17)13-15-12-16-14-23(8-3-9-24(16)21-15)19(25)18-4-7-20-18/h12,17-18,20H,2-11,13-14H2,1H3/t18-/m0/s1
InChIKeyOAHLOCJJCZUQDO-SFHVURJKSA-N
XLogP0.98
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 56911567
[2-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 56883334
1-[(2R)-butan-2-yl]-3-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 96580555
2-methyl-1-[2-(piperazin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 177354703
1-[2-[[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70744823
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50953211
[(3S)-2,8-diazaspiro[4.5]decan-3-yl]-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 95713857
(2R)-N-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 96579560
cyclobutyl-[2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 70767265
1-[2-[(4-ethylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 56904088
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
CID 91781665

Frequently Asked Questions

What is the IUPAC name of [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 56900935) is [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is CCOC1CCN(Cc2cc3n(n2)CCCN(C(=O)[C@@H]2CCN2)C3)CC1.
What is the InChIKey of [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is OAHLOCJJCZUQDO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-2-26-17-5-10-22(11-6-17)13-15-12-16-14-23(8-3-9-24(16)21-15)19(25)18-4-7-20-18/h12,17-18,20H,2-11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 56900935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).