1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C18H28N4O3 — CID 50985271

IUPAC1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCCCOC1CCCN(C(=O)c2cc3n(n2)CCCN(C(C)=O)C3)C1
InChIInChI=1S/C18H28N4O3/c1-3-10-25-16-6-4-7-21(13-16)18(24)17-11-15-12-20(14(2)23)8-5-9-22(15)19-17/h11,16H,3-10,12-13H2,1-2H3
InChIKeyKCWCFIXGCYBAQI-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 50985271) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID50985271
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCCCOC1CCCN(C(=O)c2cc3n(n2)CCCN(C(C)=O)C3)C1
InChIInChI=1S/C18H28N4O3/c1-3-10-25-16-6-4-7-21(13-16)18(24)17-11-15-12-20(14(2)23)8-5-9-22(15)19-17/h11,16H,3-10,12-13H2,1-2H3
InChIKeyKCWCFIXGCYBAQI-UHFFFAOYSA-N
XLogP1.67
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208357
1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208356
(6-chloro-2-pyridinyl)-(3-propoxypiperidin-1-yl)methanone
CID 62233136
5-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-pyrazin-2-one
CID 99983565
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
(2-amino-4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170144
6-(3-propoxypiperidine-1-carbonyl)pyridine-3-carbothioamide
CID 63748316
1-[4-[4-chloro-2-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone
CID 45202036
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95146955

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 50985271) is 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CCCOC1CCCN(C(=O)c2cc3n(n2)CCCN(C(C)=O)C3)C1.
What is the InChIKey of 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is KCWCFIXGCYBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-10-25-16-6-4-7-21(13-16)18(24)17-11-15-12-20(14(2)23)8-5-9-22(15)19-17/h11,16H,3-10,12-13H2,1-2H3.
What are the key properties of 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 50985271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).