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

C60H78N8O8 — CID 159127655

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;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
SMILESC.C.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCNCC2)n2ncccc12
InChIInChI=1S/C33H38N4O5.C25H32N4O3.2CH4/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;1-15-14-22(32-4)19(25(31)28-15)7-8-21(30)23-17(3)24(29-20(23)6-5-11-27-29)16(2)18-9-12-26-13-10-18;;/h5-11,16,19,22,25H,12-15,17-18,20H2,1-4H3,(H,35,39);5-6,11,14,16,18,26H,7-10,12-13H2,1-4H3,(H,28,31);2*1H4
InChIKeyKGMHCZXCUJYDRI-UHFFFAOYSA-N
MW1039.33 g/mol
LogP10.45
Rot. Bonds16

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;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

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 (PubChem CID 159127655) has the molecular formula C60H78N8O8 and a molecular weight of 1039.33 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;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.

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;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
PubChem CID159127655
Molecular FormulaC60H78N8O8
Molecular Weight1039.33 g/mol
Exact Mass1038.59
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;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
SMILESC.C.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCNCC2)n2ncccc12
InChIInChI=1S/C33H38N4O5.C25H32N4O3.2CH4/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;1-15-14-22(32-4)19(25(31)28-15)7-8-21(30)23-17(3)24(29-20(23)6-5-11-27-29)16(2)18-9-12-26-13-10-18;;/h5-11,16,19,22,25H,12-15,17-18,20H2,1-4H3,(H,35,39);5-6,11,14,16,18,26H,7-10,12-13H2,1-4H3,(H,28,31);2*1H4
InChIKeyKGMHCZXCUJYDRI-UHFFFAOYSA-N
XLogP10.45
TPSA194.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.33
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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;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 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
CID 159127657
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
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
CID 86299842
2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate
CID 134502197
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
1-[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 134502220
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
ethyl 3-[1-(5-ethoxycarbonyl-6-methylpyrrolo[1,2-b]pyridazin-7-yl)-1-(1-methyl-2-oxo-4-pyridinyl)ethoxy]-7-[1-hydroxy-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate
CID 123526165

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;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?
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;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) 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;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.
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;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?
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;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 is C.C.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCN(C(=O)OCc3ccccc3)CC2)n2ncccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)c(C(C)C2CCNCC2)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;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?
The InChIKey is KGMHCZXCUJYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5.C25H32N4O3.2CH4/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;1-15-14-22(32-4)19(25(31)28-15)7-8-21(30)23-17(3)24(29-20(23)6-5-11-27-29)16(2)18-9-12-26-13-10-18;;/h5-11,16,19,22,25H,12-15,17-18,20H2,1-4H3,(H,35,39);5-6,11,14,16,18,26H,7-10,12-13H2,1-4H3,(H,28,31);2*1H4.
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;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?
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 has a molecular weight of 1039.33 g/mol, XLogP of 10.45, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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;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 is sourced from PubChem (CID 159127655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).