(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H26N2O4 — CID 155500745

IUPAC(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)CCc4cccc(O)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H26N2O4/c1-13(2)16-12-26-20-8-9-21(17(20)11-19(25)22(16)20)18(24)7-6-14-4-3-5-15(23)10-14/h3-5,10,13,16-17,23H,6-9,11-12H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyZHHAMUIGTZKJHG-QKLQHJQFSA-N
MW358.44 g/mol
LogP1.91
Rot. Bonds4

About (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155500745) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155500745
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)CCc4cccc(O)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H26N2O4/c1-13(2)16-12-26-20-8-9-21(17(20)11-19(25)22(16)20)18(24)7-6-14-4-3-5-15(23)10-14/h3-5,10,13,16-17,23H,6-9,11-12H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyZHHAMUIGTZKJHG-QKLQHJQFSA-N
XLogP1.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R,8R)-9-[2-(2-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501396
(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509049
(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823027
(1S,4R,8R)-9-(1-methyl-6-oxopyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816544
(1S,4R,8R)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504129
(1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154824054
(1S,4R,8R)-4-propan-2-yl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816210
(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823475
(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501315
(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822653
(1S,8R)-9-[3-(3,5-dimethylphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155491752
(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823744

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155500745) is (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(C(=O)CCc4cccc(O)c4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is ZHHAMUIGTZKJHG-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(2)16-12-26-20-8-9-21(17(20)11-19(25)22(16)20)18(24)7-6-14-4-3-5-15(23)10-14/h3-5,10,13,16-17,23H,6-9,11-12H2,1-2H3/t16-,17+,20-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 358.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155500745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).