N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C24H21ClN4O2 — CID 133158989

IUPACN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCC1Cc2cccc3c(=O)c(C(=O)NCCNc4ccnc5cc(Cl)ccc45)cn1c23
InChIInChI=1S/C24H21ClN4O2/c1-14-11-15-3-2-4-18-22(15)29(14)13-19(23(18)30)24(31)28-10-9-27-20-7-8-26-21-12-16(25)5-6-17(20)21/h2-8,12-14H,9-11H2,1H3,(H,26,27)(H,28,31)
InChIKeyKMVRAZDAMLNDEM-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.16
Rot. Bonds5

About N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 133158989) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID133158989
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCC1Cc2cccc3c(=O)c(C(=O)NCCNc4ccnc5cc(Cl)ccc45)cn1c23
InChIInChI=1S/C24H21ClN4O2/c1-14-11-15-3-2-4-18-22(15)29(14)13-19(23(18)30)24(31)28-10-9-27-20-7-8-26-21-12-16(25)5-6-17(20)21/h2-8,12-14H,9-11H2,1H3,(H,26,27)(H,28,31)
InChIKeyKMVRAZDAMLNDEM-UHFFFAOYSA-N
XLogP4.16
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 133158989) is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CC1Cc2cccc3c(=O)c(C(=O)NCCNc4ccnc5cc(Cl)ccc45)cn1c23.
What is the InChIKey of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is KMVRAZDAMLNDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-14-11-15-3-2-4-18-22(15)29(14)13-19(23(18)30)24(31)28-10-9-27-20-7-8-26-21-12-16(25)5-6-17(20)21/h2-8,12-14H,9-11H2,1H3,(H,26,27)(H,28,31).
What are the key properties of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 133158989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).