(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H33N3O4 — CID 124765985

IUPAC(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)CCC4)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C30H33N3O4/c1-17-8-5-6-11-21(17)31-26(34)23-22-14-15-30(37-22)24(23)28(36)33(25(30)27(35)32-29(2,3)4)20-13-12-18-9-7-10-19(18)16-20/h5-6,8,11-16,22-25H,7,9-10H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-,24+,25-,30-/m1/s1
InChIKeyPWAVRZVBAYVJOI-IBIWMPTQSA-N
MW499.61 g/mol
LogP3.69
Rot. Bonds4

About (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124765985) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-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)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124765985
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)CCC4)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3
InChIInChI=1S/C30H33N3O4/c1-17-8-5-6-11-21(17)31-26(34)23-22-14-15-30(37-22)24(23)28(36)33(25(30)27(35)32-29(2,3)4)20-13-12-18-9-7-10-19(18)16-20/h5-6,8,11-16,22-25H,7,9-10H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-,24+,25-,30-/m1/s1
InChIKeyPWAVRZVBAYVJOI-IBIWMPTQSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-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

2-N-tert-butyl-3-cyclopropyl-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 43814489
(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-(2-methylphenyl)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766088
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(5-methyl-1,2-oxazol-3-yl)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111520
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-3-cyclopropyl-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51687429
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765247
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110998
(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-cyclopropyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764016
(1R,2S,5S,6S,7R)-2-N-tert-butyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764066
(1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766176
(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,6R,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413460
2-N-tert-butyl-3-(2-methoxyethyl)-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 43814862

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-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)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124765985) is (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-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)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-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)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccccc1NC(=O)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)CCC4)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is PWAVRZVBAYVJOI-IBIWMPTQSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-17-8-5-6-11-21(17)31-26(34)23-22-14-15-30(37-22)24(23)28(36)33(25(30)27(35)32-29(2,3)4)20-13-12-18-9-7-10-19(18)16-20/h5-6,8,11-16,22-25H,7,9-10H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-,24+,25-,30-/m1/s1.
What are the key properties of (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 499.61 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-2-N-tert-butyl-3-(2,3-dihydro-1H-inden-5-yl)-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124765985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).