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

C34H31N5O2 — CID 54753805

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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide
SMILESO=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C34H31N5O2/c40-30(15-16-35-18-19-37-32-24-7-1-3-10-28(24)39-29-11-4-2-8-25(29)32)38-22-12-13-23-27(20-22)34(41)26-9-5-6-21-14-17-36-33(23)31(21)26/h1,3,5-7,9-10,12-14,17,20,35H,2,4,8,11,15-16,18-19H2,(H,37,39)(H,38,40)
InChIKeyULABGWUYZRTDHX-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.90
Rot. Bonds8

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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide (PubChem CID 54753805) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide
PubChem CID54753805
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide
SMILESO=C(CCNCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C34H31N5O2/c40-30(15-16-35-18-19-37-32-24-7-1-3-10-28(24)39-29-11-4-2-8-25(29)32)38-22-12-13-23-27(20-22)34(41)26-9-5-6-21-14-17-36-33(23)31(21)26/h1,3,5-7,9-10,12-14,17,20,35H,2,4,8,11,15-16,18-19H2,(H,37,39)(H,38,40)
InChIKeyULABGWUYZRTDHX-UHFFFAOYSA-N
XLogP5.90
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.90
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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide (CID 54753805) 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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide is O=C(CCNCCNc1c2c(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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide?
The InChIKey is ULABGWUYZRTDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c40-30(15-16-35-18-19-37-32-24-7-1-3-10-28(24)39-29-11-4-2-8-25(29)32)38-22-12-13-23-27(20-22)34(41)26-9-5-6-21-14-17-36-33(23)31(21)26/h1,3,5-7,9-10,12-14,17,20,35H,2,4,8,11,15-16,18-19H2,(H,37,39)(H,38,40).
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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide has a molecular weight of 541.66 g/mol, XLogP of 5.90, 8 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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethylamino]propanamide is sourced from PubChem (CID 54753805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).