(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

C27H26ClN3O4 — CID 98111049

IUPAC(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
SMILESCc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@@H]4C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C27H26ClN3O4/c1-15-7-8-17(13-19(15)28)30-24(32)21-20-11-12-27(35-20)22(21)26(34)31(18-9-10-18)23(27)25(33)29-14-16-5-3-2-4-6-16/h2-8,11-13,18,20-23H,9-10,14H2,1H3,(H,29,33)(H,30,32)/t20-,21-,22-,23+,27-/m0/s1
InChIKeyKSWINQPILWQBAS-NHEZYTHKSA-N
MW491.98 g/mol
LogP3.22
Rot. Bonds6

About (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

(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 (PubChem CID 98111049) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98111049
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@@H]4C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C27H26ClN3O4/c1-15-7-8-17(13-19(15)28)30-24(32)21-20-11-12-27(35-20)22(21)26(34)31(18-9-10-18)23(27)25(33)29-14-16-5-3-2-4-6-16/h2-8,11-13,18,20-23H,9-10,14H2,1H3,(H,29,33)(H,30,32)/t20-,21-,22-,23+,27-/m0/s1
InChIKeyKSWINQPILWQBAS-NHEZYTHKSA-N
XLogP3.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748598
(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,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436200
(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
3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4682623
(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
(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049507
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@@H]4C(=O)NCc2ccccc2)cc1Cl.
What is the InChIKey of (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?
The InChIKey is KSWINQPILWQBAS-NHEZYTHKSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-15-7-8-17(13-19(15)28)30-24(32)21-20-11-12-27(35-20)22(21)26(34)31(18-9-10-18)23(27)25(33)29-14-16-5-3-2-4-6-16/h2-8,11-13,18,20-23H,9-10,14H2,1H3,(H,29,33)(H,30,32)/t20-,21-,22-,23+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.98 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98111049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).