N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide

C51H66N13O13+ — CID 123281852

IUPACN-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2=NC3=CC=C[N+]3=C2)cc1C(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCNC(O)c1cc(NC(=O)c2cn3ncccc3n2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C51H65N13O13/c1-72-41-13-11-34(58-50(70)39-30-63-21-6-10-43(63)60-39)28-36(41)47(67)55-19-22-74-24-26-76-32-45(65)53-16-4-3-8-38(49(69)54-17-7-15-52)62-46(66)33-77-27-25-75-23-20-56-48(68)37-29-35(12-14-42(37)73-2)59-51(71)40-31-64-44(61-40)9-5-18-57-64/h5-6,9-14,18,21,28-31,38,48,56,68H,3-4,7-8,15-17,19-20,22-27,32-33,52H2,1-2H3,(H5-,53,54,55,58,59,62,65,66,67,69,70,71)/p+1
InChIKeyQXGCDBDKTIAVCM-UHFFFAOYSA-O
MW1069.17 g/mol
LogP0.16
Rot. Bonds35

About N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide

N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 123281852) has the molecular formula C51H66N13O13+ and a molecular weight of 1069.17 g/mol. Its IUPAC name is N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID123281852
Molecular FormulaC51H66N13O13+
Molecular Weight1069.17 g/mol
Exact Mass1068.49
IUPAC NameN-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2=NC3=CC=C[N+]3=C2)cc1C(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCNC(O)c1cc(NC(=O)c2cn3ncccc3n2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C51H65N13O13/c1-72-41-13-11-34(58-50(70)39-30-63-21-6-10-43(63)60-39)28-36(41)47(67)55-19-22-74-24-26-76-32-45(65)53-16-4-3-8-38(49(69)54-17-7-15-52)62-46(66)33-77-27-25-75-23-20-56-48(68)37-29-35(12-14-42(37)73-2)59-51(71)40-31-64-44(61-40)9-5-18-57-64/h5-6,9-14,18,21,28-31,38,48,56,68H,3-4,7-8,15-17,19-20,22-27,32-33,52H2,1-2H3,(H5-,53,54,55,58,59,62,65,66,67,69,70,71)/p+1
InChIKeyQXGCDBDKTIAVCM-UHFFFAOYSA-O
XLogP0.16
TPSA333.82 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.17
LogP ≤ 50.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide with MolForge

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Related Compounds

N-[3-(3-aminopropylcarbamoyl)-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 56650330
Ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]amino]benzoate
CID 66940508
Ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate
CID 66940916
N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 88574866
5-(Imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoic acid
CID 89572002
N-[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide;hexanoic acid
CID 117853394
N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 123397041
N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 129176761
N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-[[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazole-5-carbonyl]amino]-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 144324110
N-[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 117853395
(17S)-12-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexaazatricyclo[18.3.1.1~6,9~]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
CID 131909932
(16S)-16-benzyl-22-methoxy-11-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3,4,9,10,11,12,13,14,16,17-decahydro-2H-5,8-metheno-1,5,6,7,11,14,17-benzoxahexaazacycloicosine-15,18-dione
CID 131923750

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 123281852) is N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide is COc1ccc(NC(=O)C2=NC3=CC=C[N+]3=C2)cc1C(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCNC(O)c1cc(NC(=O)c2cn3ncccc3n2)ccc1OC)C(=O)NCCCN.
What is the InChIKey of N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is QXGCDBDKTIAVCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H65N13O13/c1-72-41-13-11-34(58-50(70)39-30-63-21-6-10-43(63)60-39)28-36(41)47(67)55-19-22-74-24-26-76-32-45(65)53-16-4-3-8-38(49(69)54-17-7-15-52)62-46(66)33-77-27-25-75-23-20-56-48(68)37-29-35(12-14-42(37)73-2)59-51(71)40-31-64-44(61-40)9-5-18-57-64/h5-6,9-14,18,21,28-31,38,48,56,68H,3-4,7-8,15-17,19-20,22-27,32-33,52H2,1-2H3,(H5-,53,54,55,58,59,62,65,66,67,69,70,71)/p+1.
What are the key properties of N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 1069.17 g/mol, XLogP of 0.16, 35 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-[2-[[1-(3-aminopropylamino)-6-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-hydroxymethyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 123281852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).