(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C19H20N2O6 — CID 40854640

IUPAC(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCCO)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C19H20N2O6/c22-7-1-6-20-17(23)15-13-4-5-19(27-13)9-21(18(24)16(15)19)11-2-3-12-14(8-11)26-10-25-12/h2-5,8,13,15-16,22H,1,6-7,9-10H2,(H,20,23)/t13-,15+,16+,19-/m1/s1
InChIKeyQBNLHAMXLJITFZ-FVQSIRDASA-N
MW372.38 g/mol
LogP0.20
Rot. Bonds5

About (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 40854640) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID40854640
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCCO)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C19H20N2O6/c22-7-1-6-20-17(23)15-13-4-5-19(27-13)9-21(18(24)16(15)19)11-2-3-12-14(8-11)26-10-25-12/h2-5,8,13,15-16,22H,1,6-7,9-10H2,(H,20,23)/t13-,15+,16+,19-/m1/s1
InChIKeyQBNLHAMXLJITFZ-FVQSIRDASA-N
XLogP0.20
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867527
(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51523203
3-(1,3-benzodioxol-5-yl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 73257150
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762748
(1R,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445572
(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98655817
(1S,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176525362
(1R,5S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131665016
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51446368
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124836224
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504479
(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40816095

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 40854640) is (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCCCO)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is QBNLHAMXLJITFZ-FVQSIRDASA-N. The full InChI is InChI=1S/C19H20N2O6/c22-7-1-6-20-17(23)15-13-4-5-19(27-13)9-21(18(24)16(15)19)11-2-3-12-14(8-11)26-10-25-12/h2-5,8,13,15-16,22H,1,6-7,9-10H2,(H,20,23)/t13-,15+,16+,19-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 40854640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).