(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C22H33N3O3 — CID 155919057

IUPAC(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccccc1OCCCN1CCCCC1)C2
InChIInChI=1S/C22H33N3O3/c26-22-19-14-25(15-20(23-22)17-27-16-19)13-18-7-2-3-8-21(18)28-12-6-11-24-9-4-1-5-10-24/h2-3,7-8,19-20H,1,4-6,9-17H2,(H,23,26)/t19-,20+/m1/s1
InChIKeySKXJCJNVGRGJRH-UXHICEINSA-N
MW387.52 g/mol
LogP1.89
Rot. Bonds7

About (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155919057) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155919057
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccccc1OCCCN1CCCCC1)C2
InChIInChI=1S/C22H33N3O3/c26-22-19-14-25(15-20(23-22)17-27-16-19)13-18-7-2-3-8-21(18)28-12-6-11-24-9-4-1-5-10-24/h2-3,7-8,19-20H,1,4-6,9-17H2,(H,23,26)/t19-,20+/m1/s1
InChIKeySKXJCJNVGRGJRH-UXHICEINSA-N
XLogP1.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77088681
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155972462
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
(3aS,6aR)-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154919955
(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
CID 99945435
formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155971785
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155919057) is (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1ccccc1OCCCN1CCCCC1)C2.
What is the InChIKey of (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is SKXJCJNVGRGJRH-UXHICEINSA-N. The full InChI is InChI=1S/C22H33N3O3/c26-22-19-14-25(15-20(23-22)17-27-16-19)13-18-7-2-3-8-21(18)28-12-6-11-24-9-4-1-5-10-24/h2-3,7-8,19-20H,1,4-6,9-17H2,(H,23,26)/t19-,20+/m1/s1.
What are the key properties of (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 387.52 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155919057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).