N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide

C31H30N4O2 — CID 52947106

About N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide

N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide (PubChem CID 52947106) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide
• PubChem CID: 52947106
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide
• SMILES: CC(C)(C)C(=O)N(Cc1ccccc1)Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21
• InChI: InChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(18-20-8-5-4-6-9-20)19-21-12-22-13-23-15-31(16-24(23)14-26(22)33-17-21)25-10-7-11-32-27(25)34-28(31)36/h4-14,17H,15-16,18-19H2,1-3H3,(H,32,34,36)/t31-/m0/s1
• InChIKey: PAFUSPHVWCFJIW-HKBQPEDESA-N
• XLogP: 5.19
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide?

The IUPAC name of N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide (CID 52947106) is N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide.

What is the SMILES notation for N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide?

The canonical SMILES for N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide is CC(C)(C)C(=O)N(Cc1ccccc1)Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21.

What is the InChIKey of N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide?

The InChIKey is PAFUSPHVWCFJIW-HKBQPEDESA-N. The full InChI is InChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(18-20-8-5-4-6-9-20)19-21-12-22-13-23-15-31(16-24(23)14-26(22)33-17-21)25-10-7-11-32-27(25)34-28(31)36/h4-14,17H,15-16,18-19H2,1-3H3,(H,32,34,36)/t31-/m0/s1.

What are the key properties of N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide?

N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide has a molecular weight of 490.61 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2,2-dimethyl-N-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-yl]methyl]propanamide is sourced from PubChem (CID 52947106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).