6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C33H37N5O — CID 170046333

About 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 170046333) has the molecular formula C33H37N5O and a molecular weight of 519.69 g/mol. Its IUPAC name is 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 170046333
• Molecular Formula: C33H37N5O
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.30
• IUPAC Name: 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: CC1c2c(ncc3c(N4CCCCCC4)nc(OCC45CCCN4CCC5)nc23)-c2cccc3cccc1c23
• InChI: InChI=1S/C33H37N5O/c1-22-24-12-6-10-23-11-7-13-25(28(23)24)29-27(22)30-26(20-34-29)31(37-16-4-2-3-5-17-37)36-32(35-30)39-21-33-14-8-18-38(33)19-9-15-33/h6-7,10-13,20,22H,2-5,8-9,14-19,21H2,1H3
• InChIKey: GUIXREKKCDDALO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 170046333) is 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is CC1c2c(ncc3c(N4CCCCCC4)nc(OCC45CCCN4CCC5)nc23)-c2cccc3cccc1c23.

What is the InChIKey of 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is GUIXREKKCDDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O/c1-22-24-12-6-10-23-11-7-13-25(28(23)24)29-27(22)30-26(20-34-29)31(37-16-4-2-3-5-17-37)36-32(35-30)39-21-33-14-8-18-38(33)19-9-15-33/h6-7,10-13,20,22H,2-5,8-9,14-19,21H2,1H3.

What are the key properties of 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 519.69 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 170046333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).