(1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C34H37BrN6O4 — CID 176653314

About (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

(1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 176653314) has the molecular formula C34H37BrN6O4 and a molecular weight of 673.61 g/mol. Its IUPAC name is (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 176653314
• Molecular Formula: C34H37BrN6O4
• Molecular Weight: 673.61 g/mol
• Exact Mass: 672.21
• IUPAC Name: (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: N#Cc1c(OCC23CCCN2CCC3)nc(N2[C@@H]3CC[C@H]2CN(C(=O)O)C3)c2c1CN(c1cc(O)cc3cccc(Br)c13)CC2
• InChI: InChI=1S/C34H37BrN6O4/c35-28-5-1-4-21-14-24(42)15-29(30(21)28)38-13-8-25-27(19-38)26(16-36)32(45-20-34-9-2-11-40(34)12-3-10-34)37-31(25)41-22-6-7-23(41)18-39(17-22)33(43)44/h1,4-5,14-15,22-23,42H,2-3,6-13,17-20H2,(H,43,44)/t22-,23+
• InChIKey: JAXVNINSEZXTTD-ZRZAMGCNSA-N
• XLogP: 5.48
• TPSA: 116.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 176653314) is (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is N#Cc1c(OCC23CCCN2CCC3)nc(N2[C@@H]3CC[C@H]2CN(C(=O)O)C3)c2c1CN(c1cc(O)cc3cccc(Br)c13)CC2.

What is the InChIKey of (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is JAXVNINSEZXTTD-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H37BrN6O4/c35-28-5-1-4-21-14-24(42)15-29(30(21)28)38-13-8-25-27(19-38)26(16-36)32(45-20-34-9-2-11-40(34)12-3-10-34)37-31(25)41-22-6-7-23(41)18-39(17-22)33(43)44/h1,4-5,14-15,22-23,42H,2-3,6-13,17-20H2,(H,43,44)/t22-,23+.

What are the key properties of (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?

(1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 673.61 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-8-[6-(8-bromo-3-hydroxynaphthalen-1-yl)-4-cyano-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-2,6-naphthyridin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 176653314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).