tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate

C29H33ClN4O3 — CID 174316769

About tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate

tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate (PubChem CID 174316769) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate
• PubChem CID: 174316769
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)C2(CCCCC2)C(=O)N3c2cccc(Cl)c2C#N)CC1
• InChI: InChI=1S/C29H33ClN4O3/c1-28(2,3)37-27(36)33-16-12-19(13-17-33)22-10-11-24-25(32-22)29(14-5-4-6-15-29)26(35)34(24)23-9-7-8-21(30)20(23)18-31/h7-11,19H,4-6,12-17H2,1-3H3
• InChIKey: RNUSCDUDYBWSLX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate (CID 174316769) is tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)C2(CCCCC2)C(=O)N3c2cccc(Cl)c2C#N)CC1.

What is the InChIKey of tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate?

The InChIKey is RNUSCDUDYBWSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-28(2,3)37-27(36)33-16-12-19(13-17-33)22-10-11-24-25(32-22)29(14-5-4-6-15-29)26(35)34(24)23-9-7-8-21(30)20(23)18-31/h7-11,19H,4-6,12-17H2,1-3H3.

What are the key properties of tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate?

tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate has a molecular weight of 521.06 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174316769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).