[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid

C48H56N10O5 — CID 161400847

IUPAC[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CCOCC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccncc12.O=C(O)C1CCOCC1
InChIInChI=1S/C24H27N5O2.C18H19N5.C6H10O3/c1-17-16-28(24(30)19-8-13-31-14-9-19)11-12-29(17)23-21-15-25-10-7-20(21)22(26-27-23)18-5-3-2-4-6-18;1-13-11-20-9-10-23(13)18-16-12-19-8-7-15(16)17(21-22-18)14-5-3-2-4-6-14;7-6(8)5-1-3-9-4-2-5/h2-7,10,15,17,19H,8-9,11-14,16H2,1H3;2-8,12-13,20H,9-11H2,1H3;5H,1-4H2,(H,7,8)/t17-;13-;/m11./s1
InChIKeyVUFHRIAEXFZFQK-IJRGIRCESA-N
MW853.04 g/mol
LogP6.14
Rot. Bonds6

About [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid

[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid (PubChem CID 161400847) has the molecular formula C48H56N10O5 and a molecular weight of 853.04 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid
PubChem CID161400847
Molecular FormulaC48H56N10O5
Molecular Weight853.04 g/mol
Exact Mass852.44
IUPAC Name[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CCOCC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccncc12.O=C(O)C1CCOCC1
InChIInChI=1S/C24H27N5O2.C18H19N5.C6H10O3/c1-17-16-28(24(30)19-8-13-31-14-9-19)11-12-29(17)23-21-15-25-10-7-20(21)22(26-27-23)18-5-3-2-4-6-18;1-13-11-20-9-10-23(13)18-16-12-19-8-7-15(16)17(21-22-18)14-5-3-2-4-6-14;7-6(8)5-1-3-9-4-2-5/h2-7,10,15,17,19H,8-9,11-14,16H2,1H3;2-8,12-13,20H,9-11H2,1H3;5H,1-4H2,(H,7,8)/t17-;13-;/m11./s1
InChIKeyVUFHRIAEXFZFQK-IJRGIRCESA-N
XLogP6.14
TPSA171.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid 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

(S)-methyl (4-(4-(4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl)phenyl)methylcarbamate
CID 57657626
1-[4-[4-[4-(4,4-Difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]ethylcarbamic acid
CID 68105877
[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid
CID 68159684
[4-[4-[4-(4,4-Difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamic acid
CID 68728798
methyl N-[[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
CID 70369605
[4-[4-[4-(4,4-Difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate
CID 90689882
N-[[4-[4-[4-[(4,4-difluorocyclohexyl)-hydroxymethyl]-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
CID 143777498
4,4-difluorocyclohexane-1-carbaldehyde;methyl N-[[4-[4-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
CID 143777521
4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3S)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2S)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine
CID 157242989
4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine
CID 157242990
[(2S)-4-[1-[4-(aminomethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
CID 157896099
4,4-difluorocyclohexane-1-carboxylic acid;(4,4-difluorocyclohexyl)-[(2R,5S)-2,5-dimethyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone;4-(2,5-dimethylpiperazin-1-yl)-1-phenylpyrido[3,4-d]pyridazine
CID 159391899

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid?
The IUPAC name of [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid (CID 161400847) is [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid.
What is the SMILES notation for [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid?
The canonical SMILES for [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid is C[C@@H]1CN(C(=O)C2CCOCC2)CCN1c1nnc(-c2ccccc2)c2ccncc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccncc12.O=C(O)C1CCOCC1.
What is the InChIKey of [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid?
The InChIKey is VUFHRIAEXFZFQK-IJRGIRCESA-N. The full InChI is InChI=1S/C24H27N5O2.C18H19N5.C6H10O3/c1-17-16-28(24(30)19-8-13-31-14-9-19)11-12-29(17)23-21-15-25-10-7-20(21)22(26-27-23)18-5-3-2-4-6-18;1-13-11-20-9-10-23(13)18-16-12-19-8-7-15(16)17(21-22-18)14-5-3-2-4-6-14;7-6(8)5-1-3-9-4-2-5/h2-7,10,15,17,19H,8-9,11-14,16H2,1H3;2-8,12-13,20H,9-11H2,1H3;5H,1-4H2,(H,7,8)/t17-;13-;/m11./s1.
What are the key properties of [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid?
[(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid has a molecular weight of 853.04 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-(oxan-4-yl)methanone;4-[(2R)-2-methylpiperazin-1-yl]-1-phenylpyrido[3,4-d]pyridazine;oxane-4-carboxylic acid is sourced from PubChem (CID 161400847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).