(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C22H25N3O5 — CID 99719352

IUPAC(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(C3CC3)[C@H](C(=O)NCc3ccc(OC)cc3)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17+,18-,22-/m1/s1
InChIKeyWCABQFWWLJVNMK-GKICUZSHSA-N
MW411.46 g/mol
LogP0.37
Rot. Bonds6

About (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99719352) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99719352
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(C3CC3)[C@H](C(=O)NCc3ccc(OC)cc3)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17+,18-,22-/m1/s1
InChIKeyWCABQFWWLJVNMK-GKICUZSHSA-N
XLogP0.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5R,6S,7S)-3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98113774
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 11902787
(1S,2S,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413719
(1R,2R,5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765434
(1S,2S,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413724
(1S,2S,5R,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110962
(1S,2S,5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110961
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764305
(1R,2R,5R,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764304
(1S,2S,5R,6R,7S)-2-N-benzyl-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111049
(1R,2S,5S,6S,7R)-2-N-benzyl-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765701
(1R,2R,3R,6R,9S,10S,11S)-6-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 163083778

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99719352) is (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N(C3CC3)[C@H](C(=O)NCc3ccc(OC)cc3)[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is WCABQFWWLJVNMK-GKICUZSHSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17+,18-,22-/m1/s1.
What are the key properties of (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 411.46 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-3-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99719352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).