3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C30H37N5O — CID 90952949

About 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 90952949) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

• Compound Name: 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• PubChem CID: 90952949
• Molecular Formula: C30H37N5O
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.30
• IUPAC Name: 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• SMILES: CC(C)(C)C1=NC2(CCCCCC2)N(CC=Cc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1
• InChI: InChI=1S/C30H37N5O/c1-28(2,3)25-20-35(30(34-25)12-6-4-5-7-13-30)15-9-10-21-16-22-17-29(18-24(22)32-19-21)23-11-8-14-31-26(23)33-27(29)36/h8-11,14,16,19H,4-7,12-13,15,17-18,20H2,1-3H3,(H,31,33,36)
• InChIKey: HEMGIESFGVAIIL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The IUPAC name of 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 90952949) is 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

What is the SMILES notation for 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The canonical SMILES for 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is CC(C)(C)C1=NC2(CCCCCC2)N(CC=Cc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1.

What is the InChIKey of 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The InChIKey is HEMGIESFGVAIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O/c1-28(2,3)25-20-35(30(34-25)12-6-4-5-7-13-30)15-9-10-21-16-22-17-29(18-24(22)32-19-21)23-11-8-14-31-26(23)33-27(29)36/h8-11,14,16,19H,4-7,12-13,15,17-18,20H2,1-3H3,(H,31,33,36).

What are the key properties of 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 483.66 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[3-(2-tert-butyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 90952949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).