(2S)-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 100769924

IUPAC(2S)-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
SMILESC[C@H]1Cc2cccc3c(=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)/t14-/m0/s1
InChIKeyKMVRAZDAMLNDEM-AWEZNQCLSA-N
MW432.91 g/mol
LogP4.16
Rot. Bonds5

About (2S)-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

(2S)-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 100769924) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID100769924
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name(2S)-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
SMILESC[C@H]1Cc2cccc3c(=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)/t14-/m0/s1
InChIKeyKMVRAZDAMLNDEM-AWEZNQCLSA-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 (2S)-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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Related Compounds

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
(2R)-N,2-dimethyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 93046289
4-acetamido-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzamide
CID 67991877
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801670
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100778803
2-(2-acetamidophenyl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-oxoacetamide
CID 162671196
(2S)-N-[4-(2-amino-2-oxoethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769835
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 100776891
(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769761
1-(4-chlorophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100798913
(2R)-N-(4-bromo-2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801664
N-[2-[bis[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]benzamide
CID 42707271

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 100769924) is (2S)-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 (2S)-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 (2S)-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 C[C@H]1Cc2cccc3c(=O)c(C(=O)NCCNc4ccnc5cc(Cl)ccc45)cn1c23.
What is the InChIKey of (2S)-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-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 (2S)-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 100769924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).