1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone

C21H30N4O3 — CID 44598904

IUPAC1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cccnc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30N4O3/c1-16(26)25-15-19(28-18-7-3-8-22-14-18)13-20(25)21(27)24-10-4-9-23(11-12-24)17-5-2-6-17/h3,7-8,14,17,19-20H,2,4-6,9-13,15H2,1H3/t19-,20+/m0/s1
InChIKeyZMZUDRRLKCYWGZ-VQTJNVASSA-N
MW386.50 g/mol
LogP1.54
Rot. Bonds4

About 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone

1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone (PubChem CID 44598904) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone
PubChem CID44598904
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cccnc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H30N4O3/c1-16(26)25-15-19(28-18-7-3-8-22-14-18)13-20(25)21(27)24-10-4-9-23(11-12-24)17-5-2-6-17/h3,7-8,14,17,19-20H,2,4-6,9-13,15H2,1H3/t19-,20+/m0/s1
InChIKeyZMZUDRRLKCYWGZ-VQTJNVASSA-N
XLogP1.54
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone (CID 44598904) is 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](Oc2cccnc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The InChIKey is ZMZUDRRLKCYWGZ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(26)25-15-19(28-18-7-3-8-22-14-18)13-20(25)21(27)24-10-4-9-23(11-12-24)17-5-2-6-17/h3,7-8,14,17,19-20H,2,4-6,9-13,15H2,1H3/t19-,20+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-pyridin-3-yloxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 44598904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).