(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C17H27N3O5 — CID 25091185

IUPAC(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NC(C)C)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C17H27N3O5/c1-9(2)19-15(23)13-17-6-5-10(25-17)11(14(22)18-3)12(17)16(24)20(13)7-4-8-21/h9-13,21H,4-8H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+,12-,13?,17?/m0/s1
InChIKeyJGNGUIJLDXOXQY-YZJQYUKASA-N
MW353.42 g/mol
LogP-0.99
Rot. Bonds6

About (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25091185) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25091185
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NC(C)C)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C17H27N3O5/c1-9(2)19-15(23)13-17-6-5-10(25-17)11(14(22)18-3)12(17)16(24)20(13)7-4-8-21/h9-13,21H,4-8H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+,12-,13?,17?/m0/s1
InChIKeyJGNGUIJLDXOXQY-YZJQYUKASA-N
XLogP-0.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25091185) is (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NC(C)C)N(CCCO)C(=O)[C@H]13.
What is the InChIKey of (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JGNGUIJLDXOXQY-YZJQYUKASA-N. The full InChI is InChI=1S/C17H27N3O5/c1-9(2)19-15(23)13-17-6-5-10(25-17)11(14(22)18-3)12(17)16(24)20(13)7-4-8-21/h9-13,21H,4-8H2,1-3H3,(H,18,22)(H,19,23)/t10-,11+,12-,13?,17?/m0/s1.
What are the key properties of (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 353.42 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25091185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).