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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide

C35H33N5O2 — CID 54753991

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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide
SMILESO=C(CCNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C35H33N5O2/c41-31(39-23-13-14-24-28(21-23)35(42)27-10-6-7-22-15-18-37-34(24)32(22)27)16-17-36-19-20-38-33-25-8-2-1-3-11-29(25)40-30-12-5-4-9-26(30)33/h4-7,9-10,12-15,18,21,36H,1-3,8,11,16-17,19-20H2,(H,38,40)(H,39,41)
InChIKeyJIGGUHFOHWJPOA-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.29
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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide (PubChem CID 54753991) 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-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide
PubChem CID54753991
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-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide
SMILESO=C(CCNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C35H33N5O2/c41-31(39-23-13-14-24-28(21-23)35(42)27-10-6-7-22-15-18-37-34(24)32(22)27)16-17-36-19-20-38-33-25-8-2-1-3-11-29(25)40-30-12-5-4-9-26(30)33/h4-7,9-10,12-15,18,21,36H,1-3,8,11,16-17,19-20H2,(H,38,40)(H,39,41)
InChIKeyJIGGUHFOHWJPOA-UHFFFAOYSA-N
XLogP6.29
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
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-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide (CID 54753991) 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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide is O=C(CCNCCNc1c2c(nc3ccccc13)CCCCC2)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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide?
The InChIKey is JIGGUHFOHWJPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c41-31(39-23-13-14-24-28(21-23)35(42)27-10-6-7-22-15-18-37-34(24)32(22)27)16-17-36-19-20-38-33-25-8-2-1-3-11-29(25)40-30-12-5-4-9-26(30)33/h4-7,9-10,12-15,18,21,36H,1-3,8,11,16-17,19-20H2,(H,38,40)(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-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide has a molecular weight of 555.68 g/mol, XLogP of 6.29, 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-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]propanamide is sourced from PubChem (CID 54753991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).