1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine

C38H48Cl4N10O3 — CID 165103151

IUPAC1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine
SMILESCOC(C)(C)CCc1nnc(Cl)c2ccncc12.COC(C)(C)CCc1nnc(Cl)c2cnccc12.COC(C)(C)CN.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/2C13H16ClN3O.C7H3Cl2N3.C5H13NO/c1-13(2,18-3)6-4-11-10-8-15-7-5-9(10)12(14)17-16-11;1-13(2,18-3)6-4-11-9-5-7-15-8-10(9)12(14)17-16-11;8-6-4-1-2-10-3-5(4)7(9)12-11-6;1-5(2,4-6)7-3/h2*5,7-8H,4,6H2,1-3H3;1-3H;4,6H2,1-3H3
InChIKeyYRIAFAZYSHXSMO-UHFFFAOYSA-N
MW834.68 g/mol
LogP8.77
Rot. Bonds10

About 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine

1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine (PubChem CID 165103151) has the molecular formula C38H48Cl4N10O3 and a molecular weight of 834.68 g/mol. Its IUPAC name is 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine
PubChem CID165103151
Molecular FormulaC38H48Cl4N10O3
Molecular Weight834.68 g/mol
Exact Mass832.27
IUPAC Name1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine
SMILESCOC(C)(C)CCc1nnc(Cl)c2ccncc12.COC(C)(C)CCc1nnc(Cl)c2cnccc12.COC(C)(C)CN.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/2C13H16ClN3O.C7H3Cl2N3.C5H13NO/c1-13(2,18-3)6-4-11-10-8-15-7-5-9(10)12(14)17-16-11;1-13(2,18-3)6-4-11-9-5-7-15-8-10(9)12(14)17-16-11;8-6-4-1-2-10-3-5(4)7(9)12-11-6;1-5(2,4-6)7-3/h2*5,7-8H,4,6H2,1-3H3;1-3H;4,6H2,1-3H3
InChIKeyYRIAFAZYSHXSMO-UHFFFAOYSA-N
XLogP8.77
TPSA169.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.68
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine?
The IUPAC name of 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine (CID 165103151) is 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine.
What is the SMILES notation for 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine?
The canonical SMILES for 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine is COC(C)(C)CCc1nnc(Cl)c2ccncc12.COC(C)(C)CCc1nnc(Cl)c2cnccc12.COC(C)(C)CN.Clc1nnc(Cl)c2cnccc12.
What is the InChIKey of 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine?
The InChIKey is YRIAFAZYSHXSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16ClN3O.C7H3Cl2N3.C5H13NO/c1-13(2,18-3)6-4-11-10-8-15-7-5-9(10)12(14)17-16-11;1-13(2,18-3)6-4-11-9-5-7-15-8-10(9)12(14)17-16-11;8-6-4-1-2-10-3-5(4)7(9)12-11-6;1-5(2,4-6)7-3/h2*5,7-8H,4,6H2,1-3H3;1-3H;4,6H2,1-3H3.
What are the key properties of 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine?
1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine has a molecular weight of 834.68 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine;1,4-dichloropyrido[3,4-d]pyridazine;2-methoxy-2-methylpropan-1-amine is sourced from PubChem (CID 165103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).