benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate

C33H38N4O5 — CID 159127657

IUPACbenzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12
InChIInChI=1S/C33H38N4O5/c1-21-19-29(41-4)26(32(39)35-21)12-13-28(38)30-23(3)31(37-27(30)11-8-16-34-37)22(2)25-14-17-36(18-15-25)33(40)42-20-24-9-6-5-7-10-24/h5-11,16,19,22,25H,12-15,17-18,20H2,1-4H3,(H,35,39)
InChIKeyJOVQICOPYRQVQY-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.62
Rot. Bonds9

About benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate

benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate (PubChem CID 159127657) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate
PubChem CID159127657
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Namebenzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12
InChIInChI=1S/C33H38N4O5/c1-21-19-29(41-4)26(32(39)35-21)12-13-28(38)30-23(3)31(37-27(30)11-8-16-34-37)22(2)25-14-17-36(18-15-25)33(40)42-20-24-9-6-5-7-10-24/h5-11,16,19,22,25H,12-15,17-18,20H2,1-4H3,(H,35,39)
InChIKeyJOVQICOPYRQVQY-UHFFFAOYSA-N
XLogP5.62
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate;methane;4-methoxy-6-methyl-3-[3-[6-methyl-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazin-5-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 159127655
ethyl 2,6-dimethyl-7-[1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
CID 90461589
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-7-[(1R)-1-phenylethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
CID 86299691
4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 159063050
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate (CID 159127657) is benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate is COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12.
What is the InChIKey of benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is JOVQICOPYRQVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-21-19-29(41-4)26(32(39)35-21)12-13-28(38)30-23(3)31(37-27(30)11-8-16-34-37)22(2)25-14-17-36(18-15-25)33(40)42-20-24-9-6-5-7-10-24/h5-11,16,19,22,25H,12-15,17-18,20H2,1-4H3,(H,35,39).
What are the key properties of benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate?
benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[5-[3-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoyl]-6-methylpyrrolo[1,2-b]pyridazin-7-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 159127657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).