4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide

C27H32ClN5O4 — CID 16735411

IUPAC4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCNc1c(C=O)cc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)c(N)c1Cl
InChIInChI=1S/C27H32ClN5O4/c1-4-31-26-17(14-34)11-23(25(29)24(26)28)37-21-5-8-32-20-13-22(19(12-18(20)21)27(35)30-2)36-15-16-6-9-33(3)10-7-16/h5,8,11-14,16,31H,4,6-7,9-10,15,29H2,1-3H3,(H,30,35)
InChIKeyMUHCGUTUPGMCTA-UHFFFAOYSA-N
MW526.04 g/mol
LogP4.59
Rot. Bonds9

About 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide

4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (PubChem CID 16735411) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
PubChem CID16735411
Molecular FormulaC27H32ClN5O4
Molecular Weight526.04 g/mol
Exact Mass525.21
IUPAC Name4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCNc1c(C=O)cc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)c(N)c1Cl
InChIInChI=1S/C27H32ClN5O4/c1-4-31-26-17(14-34)11-23(25(29)24(26)28)37-21-5-8-32-20-13-22(19(12-18(20)21)27(35)30-2)36-15-16-6-9-33(3)10-7-16/h5,8,11-14,16,31H,4,6-7,9-10,15,29H2,1-3H3,(H,30,35)
InChIKeyMUHCGUTUPGMCTA-UHFFFAOYSA-N
XLogP4.59
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (CID 16735411) is 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is CCNc1c(C=O)cc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)c(N)c1Cl.
What is the InChIKey of 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The InChIKey is MUHCGUTUPGMCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-4-31-26-17(14-34)11-23(25(29)24(26)28)37-21-5-8-32-20-13-22(19(12-18(20)21)27(35)30-2)36-15-16-6-9-33(3)10-7-16/h5,8,11-14,16,31H,4,6-7,9-10,15,29H2,1-3H3,(H,30,35).
What are the key properties of 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is sourced from PubChem (CID 16735411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).