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

C39H47N10O4+ — CID 123266194

IUPAC1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)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(-n6ccccc6=O)cn54)c(C(N)=O)cnn3c2)c(=O)c1
InChIInChI=1S/C39H46N10O4/c1-23-12-14-47(33(51)15-23)26-16-30-34(28(36(40)52)18-42-48(30)19-26)44-25(3)39(7,8)22-45-21-29(37(41)53)35(43-24(2)38(4,5)6)31-17-27(20-49(31)45)46-13-10-9-11-32(46)50/h9-21,24-25H,22H2,1-8H3,(H5,40,41,42,44,52,53)/p+1
InChIKeyIAGWGNOFXHYVAB-UHFFFAOYSA-O
MW719.87 g/mol
LogP4.06
Rot. Bonds11

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

1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123266194) has the molecular formula C39H47N10O4+ and a molecular weight of 719.87 g/mol. Its IUPAC name is 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123266194
Molecular FormulaC39H47N10O4+
Molecular Weight719.87 g/mol
Exact Mass719.38
IUPAC Name1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)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(-n6ccccc6=O)cn54)c(C(N)=O)cnn3c2)c(=O)c1
InChIInChI=1S/C39H46N10O4/c1-23-12-14-47(33(51)15-23)26-16-30-34(28(36(40)52)18-42-48(30)19-26)44-25(3)39(7,8)22-45-21-29(37(41)53)35(43-24(2)38(4,5)6)31-17-27(20-49(31)45)46-13-10-9-11-32(46)50/h9-21,24-25H,22H2,1-8H3,(H5,40,41,42,44,52,53)/p+1
InChIKeyIAGWGNOFXHYVAB-UHFFFAOYSA-O
XLogP4.06
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
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-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123266194) is 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)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(-n6ccccc6=O)cn54)c(C(N)=O)cnn3c2)c(=O)c1.
What is the InChIKey of 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is IAGWGNOFXHYVAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46N10O4/c1-23-12-14-47(33(51)15-23)26-16-30-34(28(36(40)52)18-42-48(30)19-26)44-25(3)39(7,8)22-45-21-29(37(41)53)35(43-24(2)38(4,5)6)31-17-27(20-49(31)45)46-13-10-9-11-32(46)50/h9-21,24-25H,22H2,1-8H3,(H5,40,41,42,44,52,53)/p+1.
What are the key properties of 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 719.87 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-carbamoyl-6-(4-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).