N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide

C35H33N5O2 — CID 54754172

IUPACN-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide
SMILESO=C(CCNCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C35H33N5O2/c41-31(39-23-13-14-24-28(21-23)35(42)27-10-5-7-22-15-20-38-34(24)32(22)27)16-19-36-17-6-18-37-33-25-8-1-3-11-29(25)40-30-12-4-2-9-26(30)33/h1,3,5,7-8,10-11,13-15,20-21,36H,2,4,6,9,12,16-19H2,(H,37,40)(H,39,41)
InChIKeyDJFVILMGABHEQT-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.29
Rot. Bonds9

About N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide

N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide (PubChem CID 54754172) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide.

Molecular Properties

Compound NameN-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide
PubChem CID54754172
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC NameN-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide
SMILESO=C(CCNCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C35H33N5O2/c41-31(39-23-13-14-24-28(21-23)35(42)27-10-5-7-22-15-20-38-34(24)32(22)27)16-19-36-17-6-18-37-33-25-8-1-3-11-29(25)40-30-12-4-2-9-26(30)33/h1,3,5,7-8,10-11,13-15,20-21,36H,2,4,6,9,12,16-19H2,(H,37,40)(H,39,41)
InChIKeyDJFVILMGABHEQT-UHFFFAOYSA-N
XLogP6.29
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide?
The IUPAC name of N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide (CID 54754172) is N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide.
What is the SMILES notation for N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide?
The canonical SMILES for N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide is O=C(CCNCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13.
What is the InChIKey of N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide?
The InChIKey is DJFVILMGABHEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c41-31(39-23-13-14-24-28(21-23)35(42)27-10-5-7-22-15-20-38-34(24)32(22)27)16-19-36-17-6-18-37-33-25-8-1-3-11-29(25)40-30-12-4-2-9-26(30)33/h1,3,5,7-8,10-11,13-15,20-21,36H,2,4,6,9,12,16-19H2,(H,37,40)(H,39,41).
What are the key properties of N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide?
N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide has a molecular weight of 555.68 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)-3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propanamide is sourced from PubChem (CID 54754172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).