(1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H35N3O3 — CID 176505119

About (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176505119) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 176505119
• Molecular Formula: C24H35N3O3
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.27
• IUPAC Name: (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC1(CCC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCC[C@@H]4CO)c(=O)n2C3)CC1
• InChI: InChI=1S/C24H35N3O3/c1-24(8-9-24)7-6-22(29)26-12-17-11-19(15-26)21-5-4-18(23(30)27(21)13-17)14-25-10-2-3-20(25)16-28/h4-5,17,19-20,28H,2-3,6-16H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: OMRGODDICQOING-DFQSSKMNSA-N
• XLogP: 2.33
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176505119) is (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1(CCC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(CN4CCC[C@@H]4CO)c(=O)n2C3)CC1.

What is the InChIKey of (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is OMRGODDICQOING-DFQSSKMNSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-24(8-9-24)7-6-22(29)26-12-17-11-19(15-26)21-5-4-18(23(30)27(21)13-17)14-25-10-2-3-20(25)16-28/h4-5,17,19-20,28H,2-3,6-16H2,1H3/t17-,19+,20+/m0/s1.

What are the key properties of (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 413.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-11-[3-(1-methylcyclopropyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176505119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).