ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate

C36H37ClN6O4 — CID 177214302

IUPACethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3cccc(-c4cccc(Nc5nccc6cnn(C)c(=O)c56)c4C)c3Cl)nc2OC)CC1
InChIInChI=1S/C36H37ClN6O4/c1-5-47-36(45)23-15-18-43(19-16-23)21-25-12-13-30(41-34(25)46-4)28-10-6-9-27(32(28)37)26-8-7-11-29(22(26)2)40-33-31-24(14-17-38-33)20-39-42(3)35(31)44/h6-14,17,20,23H,5,15-16,18-19,21H2,1-4H3,(H,38,40)
InChIKeyUXKZUCXUJPGOPP-UHFFFAOYSA-N
MW653.18 g/mol
LogP6.55
Rot. Bonds9

About ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate

ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 177214302) has the molecular formula C36H37ClN6O4 and a molecular weight of 653.18 g/mol. Its IUPAC name is ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
PubChem CID177214302
Molecular FormulaC36H37ClN6O4
Molecular Weight653.18 g/mol
Exact Mass652.26
IUPAC Nameethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3cccc(-c4cccc(Nc5nccc6cnn(C)c(=O)c56)c4C)c3Cl)nc2OC)CC1
InChIInChI=1S/C36H37ClN6O4/c1-5-47-36(45)23-15-18-43(19-16-23)21-25-12-13-30(41-34(25)46-4)28-10-6-9-27(32(28)37)26-8-7-11-29(22(26)2)40-33-31-24(14-17-38-33)20-39-42(3)35(31)44/h6-14,17,20,23H,5,15-16,18-19,21H2,1-4H3,(H,38,40)
InChIKeyUXKZUCXUJPGOPP-UHFFFAOYSA-N
XLogP6.55
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214420
1-[(7S)-3-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylic acid
CID 177214518
ethyl 1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177214463
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177215804
ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214546
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214228
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216079
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214627
5-[3-[2-chloro-3-[1-methoxy-7-[methyl-[2-(2-oxo-1,3-diazinan-4-yl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216177
5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177215129
ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177214395
methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 178064054

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate (CID 177214302) is ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(-c3cccc(-c4cccc(Nc5nccc6cnn(C)c(=O)c56)c4C)c3Cl)nc2OC)CC1.
What is the InChIKey of ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The InChIKey is UXKZUCXUJPGOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-5-47-36(45)23-15-18-43(19-16-23)21-25-12-13-30(41-34(25)46-4)28-10-6-9-27(32(28)37)26-8-7-11-29(22(26)2)40-33-31-24(14-17-38-33)20-39-42(3)35(31)44/h6-14,17,20,23H,5,15-16,18-19,21H2,1-4H3,(H,38,40).
What are the key properties of ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 653.18 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 177214302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).