(1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C20H29N3O2 — CID 135089272

IUPAC(1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C1CCN(CCc3ccccc3)CC1)C2
InChIInChI=1S/C20H29N3O2/c24-20-17-12-23(13-18(21-20)15-25-14-17)19-7-10-22(11-8-19)9-6-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H,21,24)/t17-,18+/m1/s1
InChIKeyYZJUOLQAZCNKOF-MSOLQXFVSA-N
MW343.47 g/mol
LogP1.14
Rot. Bonds4

About (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135089272) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135089272
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(C1CCN(CCc3ccccc3)CC1)C2
InChIInChI=1S/C20H29N3O2/c24-20-17-12-23(13-18(21-20)15-25-14-17)19-7-10-22(11-8-19)9-6-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H,21,24)/t17-,18+/m1/s1
InChIKeyYZJUOLQAZCNKOF-MSOLQXFVSA-N
XLogP1.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135089272) is (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(C1CCN(CCc3ccccc3)CC1)C2.
What is the InChIKey of (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is YZJUOLQAZCNKOF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-20-17-12-23(13-18(21-20)15-25-14-17)19-7-10-22(11-8-19)9-6-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H,21,24)/t17-,18+/m1/s1.
What are the key properties of (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 343.47 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[1-(2-phenylethyl)piperidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135089272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).