1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide

C36H49N10O4+ — CID 123985093

IUPAC1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCC1CCN(c2cc3c(NC(C)C(C)(C)C[n+]4cc(C(N)=O)c(NC(C)C(C)(C)C)c5cc(N6CCC6=O)cn54)c(C(N)=O)cnn3c2)C1=O
InChIInChI=1S/C36H48N10O4/c1-20-9-11-44(34(20)50)23-13-27-30(25(32(37)48)15-39-45(27)16-23)41-22(3)36(7,8)19-42-18-26(33(38)49)31(40-21(2)35(4,5)6)28-14-24(17-46(28)42)43-12-10-29(43)47/h13-18,20-22H,9-12,19H2,1-8H3,(H5,37,38,39,41,48,49)/p+1
InChIKeyGATYIKIOGSSEBS-UHFFFAOYSA-O
MW685.85 g/mol
LogP3.56
Rot. Bonds11

About 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide

1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123985093) has the molecular formula C36H49N10O4+ and a molecular weight of 685.85 g/mol. Its IUPAC name is 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123985093
Molecular FormulaC36H49N10O4+
Molecular Weight685.85 g/mol
Exact Mass685.39
IUPAC Name1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCC1CCN(c2cc3c(NC(C)C(C)(C)C[n+]4cc(C(N)=O)c(NC(C)C(C)(C)C)c5cc(N6CCC6=O)cn54)c(C(N)=O)cnn3c2)C1=O
InChIInChI=1S/C36H48N10O4/c1-20-9-11-44(34(20)50)23-13-27-30(25(32(37)48)15-39-45(27)16-23)41-22(3)36(7,8)19-42-18-26(33(38)49)31(40-21(2)35(4,5)6)28-14-24(17-46(28)42)43-12-10-29(43)47/h13-18,20-22H,9-12,19H2,1-8H3,(H5,37,38,39,41,48,49)/p+1
InChIKeyGATYIKIOGSSEBS-UHFFFAOYSA-O
XLogP3.56
TPSA176.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.85
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91755097
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769392
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117809287
1-propan-2-yl-1'-(1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 67204380
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91755098
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-pyridin-4-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769349

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123985093) is 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is CC1CCN(c2cc3c(NC(C)C(C)(C)C[n+]4cc(C(N)=O)c(NC(C)C(C)(C)C)c5cc(N6CCC6=O)cn54)c(C(N)=O)cnn3c2)C1=O.
What is the InChIKey of 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is GATYIKIOGSSEBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H48N10O4/c1-20-9-11-44(34(20)50)23-13-27-30(25(32(37)48)15-39-45(27)16-23)41-22(3)36(7,8)19-42-18-26(33(38)49)31(40-21(2)35(4,5)6)28-14-24(17-46(28)42)43-12-10-29(43)47/h13-18,20-22H,9-12,19H2,1-8H3,(H5,37,38,39,41,48,49)/p+1.
What are the key properties of 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 685.85 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-carbamoyl-6-(3-methyl-2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxoazetidin-1-yl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123985093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).