10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one

C29H30ClN3O3 — CID 127050522

IUPAC10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one
SMILESCOc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCCCC5)c(Cl)nc2c1
InChIInChI=1S/C29H30ClN3O3/c1-29(2)13-21(34)24-22(14-29)36-28-25(26(31)17-7-5-4-6-8-19(17)33-28)23(24)18-11-15-9-10-16(35-3)12-20(15)32-27(18)30/h9-12,23H,4-8,13-14H2,1-3H3,(H2,31,33)
InChIKeyRQCFRYUBXHXUOP-UHFFFAOYSA-N
MW504.03 g/mol
LogP6.31
Rot. Bonds2

About 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one

10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one (PubChem CID 127050522) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one.

Molecular Properties

Compound Name10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one
PubChem CID127050522
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one
SMILESCOc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCCCC5)c(Cl)nc2c1
InChIInChI=1S/C29H30ClN3O3/c1-29(2)13-21(34)24-22(14-29)36-28-25(26(31)17-7-5-4-6-8-19(17)33-28)23(24)18-11-15-9-10-16(35-3)12-20(15)32-27(18)30/h9-12,23H,4-8,13-14H2,1-3H3,(H2,31,33)
InChIKeyRQCFRYUBXHXUOP-UHFFFAOYSA-N
XLogP6.31
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one 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 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one?
The IUPAC name of 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one (CID 127050522) is 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one.
What is the SMILES notation for 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one?
The canonical SMILES for 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one is COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCCCC5)c(Cl)nc2c1.
What is the InChIKey of 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one?
The InChIKey is RQCFRYUBXHXUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-29(2)13-21(34)24-22(14-29)36-28-25(26(31)17-7-5-4-6-8-19(17)33-28)23(24)18-11-15-9-10-16(35-3)12-20(15)32-27(18)30/h9-12,23H,4-8,13-14H2,1-3H3,(H2,31,33).
What are the key properties of 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one?
10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one has a molecular weight of 504.03 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one is sourced from PubChem (CID 127050522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).