ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate

C27H39N3O3 — CID 70850439

IUPACethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCCC3)CC23CC2CCC13
InChIInChI=1S/C27H39N3O3/c1-2-33-25(32)27(17-26-16-18(26)14-15-22(26)27)28-24(31)23-20-12-8-3-4-9-13-21(20)30(29-23)19-10-6-5-7-11-19/h18-19,22H,2-17H2,1H3,(H,28,31)
InChIKeyKOBYHQHWNTVPPC-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.90
Rot. Bonds5

About ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate

ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate (PubChem CID 70850439) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate
PubChem CID70850439
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Nameethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCCC3)CC23CC2CCC13
InChIInChI=1S/C27H39N3O3/c1-2-33-25(32)27(17-26-16-18(26)14-15-22(26)27)28-24(31)23-20-12-8-3-4-9-13-21(20)30(29-23)19-10-6-5-7-11-19/h18-19,22H,2-17H2,1H3,(H,28,31)
InChIKeyKOBYHQHWNTVPPC-UHFFFAOYSA-N
XLogP4.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate with MolForge

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Related Compounds

Ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 16660511
Ethyl 3-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 24965784
ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 68974385
1-cyclohexyl-N-(6,8,8-trimethyl-7-tricyclo[4.2.0.01,3]octanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
CID 70827317
2-[(1-Cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 149882327

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate?
The IUPAC name of ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate (CID 70850439) is ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate.
What is the SMILES notation for ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate?
The canonical SMILES for ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate is CCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCCC3)CC23CC2CCC13.
What is the InChIKey of ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate?
The InChIKey is KOBYHQHWNTVPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-2-33-25(32)27(17-26-16-18(26)14-15-22(26)27)28-24(31)23-20-12-8-3-4-9-13-21(20)30(29-23)19-10-6-5-7-11-19/h18-19,22H,2-17H2,1H3,(H,28,31).
What are the key properties of ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate?
ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]tricyclo[4.2.0.01,3]octane-7-carboxylate is sourced from PubChem (CID 70850439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).