3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate

C28H29N5O3 — CID 118078580

About 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate

3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate (PubChem CID 118078580) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate
• PubChem CID: 118078580
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate
• SMILES: Cc1c(C(=O)CN2CCCCC2)c2ncc(C#CCOC(=O)N(C)C)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C28H29N5O3/c1-20-26(25(34)19-32-13-5-4-6-14-32)27-24(33(20)23-11-9-21(17-29)10-12-23)16-22(18-30-27)8-7-15-36-28(35)31(2)3/h9-12,16,18H,4-6,13-15,19H2,1-3H3
• InChIKey: MLALXBSMELBLGP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 91.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

The IUPAC name of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate (CID 118078580) is 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate.

What is the SMILES notation for 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

The canonical SMILES for 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate is Cc1c(C(=O)CN2CCCCC2)c2ncc(C#CCOC(=O)N(C)C)cc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

The InChIKey is MLALXBSMELBLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-20-26(25(34)19-32-13-5-4-6-14-32)27-24(33(20)23-11-9-21(17-29)10-12-23)16-22(18-30-27)8-7-15-36-28(35)31(2)3/h9-12,16,18H,4-6,13-15,19H2,1-3H3.

What are the key properties of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate?

3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate has a molecular weight of 483.57 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]prop-2-ynyl N,N-dimethylcarbamate is sourced from PubChem (CID 118078580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).