(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C19H26N2O4 — CID 155500940

IUPAC(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCCOc1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1CO
InChIInChI=1S/C19H26N2O4/c1-2-24-16-5-4-14(10-15(16)13-22)12-20-8-6-19-17(20)11-18(23)21(19)7-3-9-25-19/h4-5,10,17,22H,2-3,6-9,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyJZVWMOLIKUXHJZ-MJGOQNOKSA-N
MW346.43 g/mol
LogP1.50
Rot. Bonds5

About (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155500940) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155500940
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCCOc1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1CO
InChIInChI=1S/C19H26N2O4/c1-2-24-16-5-4-14(10-15(16)13-22)12-20-8-6-19-17(20)11-18(23)21(19)7-3-9-25-19/h4-5,10,17,22H,2-3,6-9,11-13H2,1H3/t17-,19+/m1/s1
InChIKeyJZVWMOLIKUXHJZ-MJGOQNOKSA-N
XLogP1.50
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492762
methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
CID 155499717
(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504905
[2-ethoxy-5-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 124981234
[2-ethoxy-5-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]phenyl]methanol
CID 125014646
(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155503192
[2-ethoxy-5-[[2-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]methanol
CID 77082765
(2R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-N,N,2-trimethylmorpholine-2-carboxamide
CID 124961584
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137339902
4-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881742
[5-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-ethoxyphenyl]methanol
CID 74233620

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155500940) is (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is CCOc1ccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1CO.
What is the InChIKey of (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is JZVWMOLIKUXHJZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-2-24-16-5-4-14(10-15(16)13-22)12-20-8-6-19-17(20)11-18(23)21(19)7-3-9-25-19/h4-5,10,17,22H,2-3,6-9,11-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 346.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 155500940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).