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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide

C36H35N5O2 — CID 56640976

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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide
SMILESO=C(CCNCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C36H35N5O2/c42-32(40-24-14-15-25-29(22-24)36(43)28-11-7-8-23-16-21-39-35(25)33(23)28)17-20-37-18-5-6-19-38-34-26-9-1-3-12-30(26)41-31-13-4-2-10-27(31)34/h1,3,7-9,11-12,14-16,21-22,37H,2,4-6,10,13,17-20H2,(H,38,41)(H,40,42)
InChIKeyYBIZIAOYICQADS-UHFFFAOYSA-N
MW569.71 g/mol
LogP6.68
Rot. Bonds10

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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide (PubChem CID 56640976) has the molecular formula C36H35N5O2 and a molecular weight of 569.71 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide
PubChem CID56640976
Molecular FormulaC36H35N5O2
Molecular Weight569.71 g/mol
Exact Mass569.28
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide
SMILESO=C(CCNCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C36H35N5O2/c42-32(40-24-14-15-25-29(22-24)36(43)28-11-7-8-23-16-21-39-35(25)33(23)28)17-20-37-18-5-6-19-38-34-26-9-1-3-12-30(26)41-31-13-4-2-10-27(31)34/h1,3,7-9,11-12,14-16,21-22,37H,2,4-6,10,13,17-20H2,(H,38,41)(H,40,42)
InChIKeyYBIZIAOYICQADS-UHFFFAOYSA-N
XLogP6.68
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 56.68
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide (CID 56640976) 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide is O=C(CCNCCCCNc1c2c(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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide?
The InChIKey is YBIZIAOYICQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O2/c42-32(40-24-14-15-25-29(22-24)36(43)28-11-7-8-23-16-21-39-35(25)33(23)28)17-20-37-18-5-6-19-38-34-26-9-1-3-12-30(26)41-31-13-4-2-10-27(31)34/h1,3,7-9,11-12,14-16,21-22,37H,2,4-6,10,13,17-20H2,(H,38,41)(H,40,42).
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide has a molecular weight of 569.71 g/mol, XLogP of 6.68, 10 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]propanamide is sourced from PubChem (CID 56640976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).