1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate

C35H47N5O — CID 163222838

About 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate

1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate (PubChem CID 163222838) has the molecular formula C35H47N5O and a molecular weight of 553.80 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate.

Molecular Properties

• Compound Name: 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate
• PubChem CID: 163222838
• Molecular Formula: C35H47N5O
• Molecular Weight: 553.80 g/mol
• Exact Mass: 553.38
• IUPAC Name: 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate
• SMILES: C=C1CN(c2cccc3cccc(CC)c23)CC/C1=C(/N=C(\C)OCC12CCCN1CCC2)N1CC2CCC(C1)N2
• InChI: InChI=1S/C35H47N5O/c1-4-27-9-5-10-28-11-6-12-32(33(27)28)38-20-15-31(25(2)21-38)34(39-22-29-13-14-30(23-39)37-29)36-26(3)41-24-35-16-7-18-40(35)19-8-17-35/h5-6,9-12,29-30,37H,2,4,7-8,13-24H2,1,3H3/b34-31+,36-26+
• InChIKey: SRSLSHBHACUFCF-MFKLLRFQSA-N
• XLogP: 5.88
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.80
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate?

The IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate (CID 163222838) is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate.

What is the SMILES notation for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate?

The canonical SMILES for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate is C=C1CN(c2cccc3cccc(CC)c23)CC/C1=C(/N=C(\C)OCC12CCCN1CCC2)N1CC2CCC(C1)N2.

What is the InChIKey of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate?

The InChIKey is SRSLSHBHACUFCF-MFKLLRFQSA-N. The full InChI is InChI=1S/C35H47N5O/c1-4-27-9-5-10-28-11-6-12-32(33(27)28)38-20-15-31(25(2)21-38)34(39-22-29-13-14-30(23-39)37-29)36-26(3)41-24-35-16-7-18-40(35)19-8-17-35/h5-6,9-12,29-30,37H,2,4,7-8,13-24H2,1,3H3/b34-31+,36-26+.

What are the key properties of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate?

1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate has a molecular weight of 553.80 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl (1E)-N-[(Z)-3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-3-methylidenepiperidin-4-ylidene]methyl]ethanimidate is sourced from PubChem (CID 163222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).