(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone

C19H28N4O2 — CID 46888329

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2cccnc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C19H28N4O2/c24-19(23-9-3-8-22(10-11-23)15-4-1-5-15)18-12-17(14-21-18)25-16-6-2-7-20-13-16/h2,6-7,13,15,17-18,21H,1,3-5,8-12,14H2/t17-,18+/m0/s1
InChIKeyRERRXUVPEQPPCS-ZWKOTPCHSA-N
MW344.46 g/mol
LogP1.28
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone (PubChem CID 46888329) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone
PubChem CID46888329
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone
SMILESO=C([C@H]1C[C@H](Oc2cccnc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C19H28N4O2/c24-19(23-9-3-8-22(10-11-23)15-4-1-5-15)18-12-17(14-21-18)25-16-6-2-7-20-13-16/h2,6-7,13,15,17-18,21H,1,3-5,8-12,14H2/t17-,18+/m0/s1
InChIKeyRERRXUVPEQPPCS-ZWKOTPCHSA-N
XLogP1.28
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone (CID 46888329) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone is O=C([C@H]1C[C@H](Oc2cccnc2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone?
The InChIKey is RERRXUVPEQPPCS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-19(23-9-3-8-22(10-11-23)15-4-1-5-15)18-12-17(14-21-18)25-16-6-2-7-20-13-16/h2,6-7,13,15,17-18,21H,1,3-5,8-12,14H2/t17-,18+/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone has a molecular weight of 344.46 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 46888329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).