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

C28H37N3O5 — CID 175653351

IUPAC(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)C(C(=O)NC3CCCCC3C)N(C(C)(C)C)C(=O)[C@@H]24)c1
InChIInChI=1S/C28H37N3O5/c1-16-9-6-7-12-19(16)30-25(33)23-28-14-13-20(36-28)21(22(28)26(34)31(23)27(2,3)4)24(32)29-17-10-8-11-18(15-17)35-5/h8,10-11,13-16,19-23H,6-7,9,12H2,1-5H3,(H,29,32)(H,30,33)/t16?,19?,20-,21-,22+,23?,28+/m0/s1
InChIKeyRGOPWIVLRJUNJF-DXKLNDDBSA-N
MW495.62 g/mol
LogP3.28
Rot. Bonds5

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

(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 175653351) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID175653351
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)C(C(=O)NC3CCCCC3C)N(C(C)(C)C)C(=O)[C@@H]24)c1
InChIInChI=1S/C28H37N3O5/c1-16-9-6-7-12-19(16)30-25(33)23-28-14-13-20(36-28)21(22(28)26(34)31(23)27(2,3)4)24(32)29-17-10-8-11-18(15-17)35-5/h8,10-11,13-16,19-23H,6-7,9,12H2,1-5H3,(H,29,32)(H,30,33)/t16?,19?,20-,21-,22+,23?,28+/m0/s1
InChIKeyRGOPWIVLRJUNJF-DXKLNDDBSA-N
XLogP3.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-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

(5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049707
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437317
(1S,2R,5S,6S,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436501
(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436706
(1S,2R,5R,6S,7S)-3-benzyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129434975
(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437374
(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435295
(1S,2R,5R,6S,7S)-3-[2-(dipropylamino)ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436536
(5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049702
(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436093
6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504091
(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756184

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 175653351) is (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)C(C(=O)NC3CCCCC3C)N(C(C)(C)C)C(=O)[C@@H]24)c1.
What is the InChIKey of (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is RGOPWIVLRJUNJF-DXKLNDDBSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-16-9-6-7-12-19(16)30-25(33)23-28-14-13-20(36-28)21(22(28)26(34)31(23)27(2,3)4)24(32)29-17-10-8-11-18(15-17)35-5/h8,10-11,13-16,19-23H,6-7,9,12H2,1-5H3,(H,29,32)(H,30,33)/t16?,19?,20-,21-,22+,23?,28+/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 495.62 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 175653351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).