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

C25H29N3O4 — CID 51668496

IUPAC(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NC1CC1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)[C@@H]13
InChIInChI=1S/C25H29N3O4/c29-22(26-17-10-11-17)19-18-12-13-25(32-18)20(19)24(31)28(14-15-6-2-1-3-7-15)21(25)23(30)27-16-8-4-5-9-16/h1-3,6-7,12-13,16-21H,4-5,8-11,14H2,(H,26,29)(H,27,30)/t18-,19+,20-,21+,25+/m1/s1
InChIKeyZWWNKLNYFSHSJN-GBHCNSOCSA-N
MW435.52 g/mol
LogP1.67
Rot. Bonds6

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

(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 51668496) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID51668496
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NC1CC1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)[C@@H]13
InChIInChI=1S/C25H29N3O4/c29-22(26-17-10-11-17)19-18-12-13-25(32-18)20(19)24(31)28(14-15-6-2-1-3-7-15)21(25)23(30)27-16-8-4-5-9-16/h1-3,6-7,12-13,16-21H,4-5,8-11,14H2,(H,26,29)(H,27,30)/t18-,19+,20-,21+,25+/m1/s1
InChIKeyZWWNKLNYFSHSJN-GBHCNSOCSA-N
XLogP1.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(1S,2S,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181194
(1S,2R,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748480
(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111513
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110909
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668401
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
CID 51684935
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(5S,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049396

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 51668496) is (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(NC1CC1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)[C@@H]13.
What is the InChIKey of (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is ZWWNKLNYFSHSJN-GBHCNSOCSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-22(26-17-10-11-17)19-18-12-13-25(32-18)20(19)24(31)28(14-15-6-2-1-3-7-15)21(25)23(30)27-16-8-4-5-9-16/h1-3,6-7,12-13,16-21H,4-5,8-11,14H2,(H,26,29)(H,27,30)/t18-,19+,20-,21+,25+/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 435.52 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 51668496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).