[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone

C39H38Cl3N9O2 — CID 157061069

IUPAC[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.C[C@H]1CCCN(C(=O)c2ccccc2)C1.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/C19H18ClN5O.C13H17NO.C7H3Cl2N3/c1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;1-11-6-5-9-14(10-11)13(15)12-7-3-2-4-8-12;8-6-4-1-2-10-3-5(4)7(9)12-11-6/h2-8,11,13H,9-10,12H2,1H3;2-4,7-8,11H,5-6,9-10H2,1H3;1-3H/t13-;11-;/m10./s1
InChIKeyABILWTUXVZOAQI-AAXIVRMVSA-N
MW771.15 g/mol
LogP7.92
Rot. Bonds3

About [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone

[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone (PubChem CID 157061069) has the molecular formula C39H38Cl3N9O2 and a molecular weight of 771.15 g/mol. Its IUPAC name is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone
PubChem CID157061069
Molecular FormulaC39H38Cl3N9O2
Molecular Weight771.15 g/mol
Exact Mass769.22
IUPAC Name[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.C[C@H]1CCCN(C(=O)c2ccccc2)C1.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/C19H18ClN5O.C13H17NO.C7H3Cl2N3/c1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;1-11-6-5-9-14(10-11)13(15)12-7-3-2-4-8-12;8-6-4-1-2-10-3-5(4)7(9)12-11-6/h2-8,11,13H,9-10,12H2,1H3;2-4,7-8,11H,5-6,9-10H2,1H3;1-3H/t13-;11-;/m10./s1
InChIKeyABILWTUXVZOAQI-AAXIVRMVSA-N
XLogP7.92
TPSA121.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.15
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone 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

(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
(R)-(3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl)(phenyl)methanone
CID 25224531
(R)-(3-methyl-4-(8-phenylpyrido[3,2-d]pyridazin-5-yl)piperazin-1-yl)(phenyl)methanone
CID 25224707
(r)-(3-Methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226762
(r)-(3-Methyl-4-(4-phenylpyrido[4,3-d]pyridazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25226764
(S)-(2-methyl-4-(4-(pyridin-2-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891106
(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891162
(S)-(2-methyl-4-(4-(pyridin-4-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891163
(R)-(3-methyl-4-(4-(pyridin-4-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862311
(R)-(3-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862312
(R)-(3-methyl-4-(4-(pyridin-2-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862313
(R)-(4-(8-chloropyrido[3,2-d]pyridazin-5-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 57657611

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone (CID 157061069) is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.C[C@H]1CCCN(C(=O)c2ccccc2)C1.Clc1nnc(Cl)c2cnccc12.
What is the InChIKey of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone?
The InChIKey is ABILWTUXVZOAQI-AAXIVRMVSA-N. The full InChI is InChI=1S/C19H18ClN5O.C13H17NO.C7H3Cl2N3/c1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;1-11-6-5-9-14(10-11)13(15)12-7-3-2-4-8-12;8-6-4-1-2-10-3-5(4)7(9)12-11-6/h2-8,11,13H,9-10,12H2,1H3;2-4,7-8,11H,5-6,9-10H2,1H3;1-3H/t13-;11-;/m10./s1.
What are the key properties of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone?
[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone has a molecular weight of 771.15 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;1,4-dichloropyrido[3,4-d]pyridazine;[(3S)-3-methylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 157061069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).