ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate

C26H37NO4 — CID 143893050

IUPACethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate
SMILESCCOC(=O)C1=C2CC3C([C@](C2=CC=C1)(CCN3C(=O)C4CCC(CC4)OC)C)(C)C
InChIInChI=1S/C26H37NO4/c1-6-31-24(29)19-8-7-9-21-20(19)16-22-25(2,3)26(21,4)14-15-27(22)23(28)17-10-12-18(30-5)13-11-17/h7-9,17-18,22H,6,10-16H2,1-5H3/t17?,18?,22?,26-/m0/s1
InChIKeyMXOBEVQNXADHPV-WVLUKUQJSA-N
MW427.60 g/mol
LogP4.70
Rot. Bonds5

About ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate

ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate (PubChem CID 143893050) has the molecular formula C26H37NO4 and a molecular weight of 427.60 g/mol. Its IUPAC name is ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate
PubChem CID143893050
Molecular FormulaC26H37NO4
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC Nameethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate
SMILESCCOC(=O)C1=C2CC3C([C@](C2=CC=C1)(CCN3C(=O)C4CCC(CC4)OC)C)(C)C
InChIInChI=1S/C26H37NO4/c1-6-31-24(29)19-8-7-9-21-20(19)16-22-25(2,3)26(21,4)14-15-27(22)23(28)17-10-12-18(30-5)13-11-17/h7-9,17-18,22H,6,10-16H2,1-5H3/t17?,18?,22?,26-/m0/s1
InChIKeyMXOBEVQNXADHPV-WVLUKUQJSA-N
XLogP4.70
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity683

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate with MolForge

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Related Compounds

(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
CID 58497726
(4-methoxycyclohexyl)-[(1S,12R)-1,5,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone
CID 66985326
(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
CID 143893016
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(3R)-3-(phenylsulfanylamino)cyclopentyl]methanone
CID 143892979
N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
CID 70666522
(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
CID 58123558
[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 143893005
ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate
CID 169449798
2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497877

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate?
The IUPAC name of ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate (CID 143893050) is ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate.
What is the SMILES notation for ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate?
The canonical SMILES for ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate is CCOC(=O)C1=C2CC3C([C@](C2=CC=C1)(CCN3C(=O)C4CCC(CC4)OC)C)(C)C.
What is the InChIKey of ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate?
The InChIKey is MXOBEVQNXADHPV-WVLUKUQJSA-N. The full InChI is InChI=1S/C26H37NO4/c1-6-31-24(29)19-8-7-9-21-20(19)16-22-25(2,3)26(21,4)14-15-27(22)23(28)17-10-12-18(30-5)13-11-17/h7-9,17-18,22H,6,10-16H2,1-5H3/t17?,18?,22?,26-/m0/s1.
What are the key properties of ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate?
ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate has a molecular weight of 427.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxylate is sourced from PubChem (CID 143893050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).