ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate

C28H31N5O3 — CID 45165864

IUPACethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1
InChIInChI=1S/C28H31N5O3/c1-2-36-27(35)21-10-6-14-32(17-21)26(34)23-16-30-33(25(23)19-12-13-19)28-29-15-20-9-5-8-18-7-3-4-11-22(18)24(20)31-28/h3-4,7,11,15-16,19,21H,2,5-6,8-10,12-14,17H2,1H3
InChIKeyYGZAHIJJSIMQDV-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.11
Rot. Bonds5

About ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 45165864) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID45165864
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Nameethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1
InChIInChI=1S/C28H31N5O3/c1-2-36-27(35)21-10-6-14-32(17-21)26(34)23-16-30-33(25(23)19-12-13-19)28-29-15-20-9-5-8-18-7-3-4-11-22(18)24(20)31-28/h3-4,7,11,15-16,19,21H,2,5-6,8-10,12-14,17H2,1H3
InChIKeyYGZAHIJJSIMQDV-UHFFFAOYSA-N
XLogP4.11
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate (CID 45165864) is ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)C1.
What is the InChIKey of ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is YGZAHIJJSIMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-2-36-27(35)21-10-6-14-32(17-21)26(34)23-16-30-33(25(23)19-12-13-19)28-29-15-20-9-5-8-18-7-3-4-11-22(18)24(20)31-28/h3-4,7,11,15-16,19,21H,2,5-6,8-10,12-14,17H2,1H3.
What are the key properties of ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 45165864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).