tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate

C29H36ClN5O4 — CID 139294817

IUPACtert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCNc1ccc(C)c(-c2cc3ncc(OC)c(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1N(C)C=O
InChIInChI=1S/C29H36ClN5O4/c1-18-8-9-22(31-5)27(33(6)17-36)25(18)19-15-23-20(14-21(19)30)26(24(38-7)16-32-23)34-10-12-35(13-11-34)28(37)39-29(2,3)4/h8-9,14-17,31H,10-13H2,1-7H3
InChIKeyQDNKGIIZRKWLNX-UHFFFAOYSA-N
MW554.09 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate (PubChem CID 139294817) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate
PubChem CID139294817
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Nametert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCNc1ccc(C)c(-c2cc3ncc(OC)c(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1N(C)C=O
InChIInChI=1S/C29H36ClN5O4/c1-18-8-9-22(31-5)27(33(6)17-36)25(18)19-15-23-20(14-21(19)30)26(24(38-7)16-32-23)34-10-12-35(13-11-34)28(37)39-29(2,3)4/h8-9,14-17,31H,10-13H2,1-7H3
InChIKeyQDNKGIIZRKWLNX-UHFFFAOYSA-N
XLogP5.56
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
CID 142602607
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate
CID 118105653
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 131965147
tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate
CID 142484110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate (CID 139294817) is tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate is CNc1ccc(C)c(-c2cc3ncc(OC)c(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1N(C)C=O.
What is the InChIKey of tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is QDNKGIIZRKWLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-18-8-9-22(31-5)27(33(6)17-36)25(18)19-15-23-20(14-21(19)30)26(24(38-7)16-32-23)34-10-12-35(13-11-34)28(37)39-29(2,3)4/h8-9,14-17,31H,10-13H2,1-7H3.
What are the key properties of tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139294817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).