[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate

C33H42N2O6 — CID 101189456

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate
SMILESCOC(=O)/C=C/C1=CN(CCOC(C)=O)[C@H]2C[C@@H]1[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)n1c2cc2ccccc21
InChIInChI=1S/C33H42N2O6/c1-20(2)25-12-10-21(3)16-30(25)41-33(38)32-26-18-28(29-17-23-8-6-7-9-27(23)35(29)32)34(14-15-40-22(4)36)19-24(26)11-13-31(37)39-5/h6-9,11,13,17,19-21,25-26,28,30,32H,10,12,14-16,18H2,1-5H3/b13-11+/t21-,25+,26+,28+,30-,32-/m1/s1
InChIKeyKECKHWQUWGWKGE-SWLKZUDFSA-N
MW562.71 g/mol
LogP5.74
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate (PubChem CID 101189456) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate
PubChem CID101189456
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate
SMILESCOC(=O)/C=C/C1=CN(CCOC(C)=O)[C@H]2C[C@@H]1[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)n1c2cc2ccccc21
InChIInChI=1S/C33H42N2O6/c1-20(2)25-12-10-21(3)16-30(25)41-33(38)32-26-18-28(29-17-23-8-6-7-9-27(23)35(29)32)34(14-15-40-22(4)36)19-24(26)11-13-31(37)39-5/h6-9,11,13,17,19-21,25-26,28,30,32H,10,12,14-16,18H2,1-5H3/b13-11+/t21-,25+,26+,28+,30-,32-/m1/s1
InChIKeyKECKHWQUWGWKGE-SWLKZUDFSA-N
XLogP5.74
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
methyl (13E)-13-ethylidene-15-(2-hydroxyethyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 172849934
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate
CID 10832983
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate
CID 25150173
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7457630
trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate
CID 142403461
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate (CID 101189456) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate is COC(=O)/C=C/C1=CN(CCOC(C)=O)[C@H]2C[C@@H]1[C@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)n1c2cc2ccccc21.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate?
The InChIKey is KECKHWQUWGWKGE-SWLKZUDFSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-20(2)25-12-10-21(3)16-30(25)41-33(38)32-26-18-28(29-17-23-8-6-7-9-27(23)35(29)32)34(14-15-40-22(4)36)19-24(26)11-13-31(37)39-5/h6-9,11,13,17,19-21,25-26,28,30,32H,10,12,14-16,18H2,1-5H3/b13-11+/t21-,25+,26+,28+,30-,32-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate has a molecular weight of 562.71 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate is sourced from PubChem (CID 101189456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).