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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide

C34H31N5O2 — CID 54753990

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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide
SMILESO=C(CNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C34H31N5O2/c40-30(20-35-17-18-37-32-24-8-2-1-3-11-28(24)39-29-12-5-4-9-25(29)32)38-22-13-14-23-27(19-22)34(41)26-10-6-7-21-15-16-36-33(23)31(21)26/h4-7,9-10,12-16,19,35H,1-3,8,11,17-18,20H2,(H,37,39)(H,38,40)
InChIKeyLOHRAGBTUWVJJT-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.90
Rot. Bonds7

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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide

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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide (PubChem CID 54753990) 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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide.

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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide
PubChem CID54753990
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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide
SMILESO=C(CNCCNc1c2c(nc3ccccc13)CCCCC2)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIInChI=1S/C34H31N5O2/c40-30(20-35-17-18-37-32-24-8-2-1-3-11-28(24)39-29-12-5-4-9-25(29)32)38-22-13-14-23-27(19-22)34(41)26-10-6-7-21-15-16-36-33(23)31(21)26/h4-7,9-10,12-16,19,35H,1-3,8,11,17-18,20H2,(H,37,39)(H,38,40)
InChIKeyLOHRAGBTUWVJJT-UHFFFAOYSA-N
XLogP5.90
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide 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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide?
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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide (CID 54753990) 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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide.
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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide?
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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide is O=C(CNCCNc1c2c(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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide?
The InChIKey is LOHRAGBTUWVJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c40-30(20-35-17-18-37-32-24-8-2-1-3-11-28(24)39-29-12-5-4-9-25(29)32)38-22-13-14-23-27(19-22)34(41)26-10-6-7-21-15-16-36-33(23)31(21)26/h4-7,9-10,12-16,19,35H,1-3,8,11,17-18,20H2,(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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide?
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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide has a molecular weight of 541.66 g/mol, XLogP of 5.90, 7 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)-2-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)ethylamino]acetamide is sourced from PubChem (CID 54753990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).