N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide

C43H59N14O4+ — CID 123587495

IUPACN-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)c[n+](CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncn5)cnn4)CCO3)n2)CCO1
InChIInChI=1S/C43H58N14O4/c1-42(2)17-28(7-11-60-42)19-47-39-14-33(35-16-37(51-27-49-35)54-41(59)31-6-10-45-22-31)24-57(56-39)25-43(3)18-29(8-12-61-43)20-46-38-13-32(23-52-55-38)34-15-36(50-26-48-34)53-40(58)30-5-4-9-44-21-30/h13-16,23-24,26-31,44-45H,4-12,17-22,25H2,1-3H3,(H3-,46,47,48,49,50,51,53,54,55,56,58,59)/p+1
InChIKeyWGICCMIKCFFKPY-UHFFFAOYSA-O
MW836.04 g/mol
LogP3.47
Rot. Bonds14

About N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide

N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 123587495) has the molecular formula C43H59N14O4+ and a molecular weight of 836.04 g/mol. Its IUPAC name is N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID123587495
Molecular FormulaC43H59N14O4+
Molecular Weight836.04 g/mol
Exact Mass835.48
IUPAC NameN-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)c[n+](CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncn5)cnn4)CCO3)n2)CCO1
InChIInChI=1S/C43H58N14O4/c1-42(2)17-28(7-11-60-42)19-47-39-14-33(35-16-37(51-27-49-35)54-41(59)31-6-10-45-22-31)24-57(56-39)25-43(3)18-29(8-12-61-43)20-46-38-13-32(23-52-55-38)34-15-36(50-26-48-34)53-40(58)30-5-4-9-44-21-30/h13-16,23-24,26-31,44-45H,4-12,17-22,25H2,1-3H3,(H3-,46,47,48,49,50,51,53,54,55,56,58,59)/p+1
InChIKeyWGICCMIKCFFKPY-UHFFFAOYSA-O
XLogP3.47
TPSA218.89 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.04
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 123587495) is N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)c[n+](CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncn5)cnn4)CCO3)n2)CCO1.
What is the InChIKey of N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is WGICCMIKCFFKPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H58N14O4/c1-42(2)17-28(7-11-60-42)19-47-39-14-33(35-16-37(51-27-49-35)54-41(59)31-6-10-45-22-31)24-57(56-39)25-43(3)18-29(8-12-61-43)20-46-38-13-32(23-52-55-38)34-15-36(50-26-48-34)53-40(58)30-5-4-9-44-21-30/h13-16,23-24,26-31,44-45H,4-12,17-22,25H2,1-3H3,(H3-,46,47,48,49,50,51,53,54,55,56,58,59)/p+1.
What are the key properties of N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide?
N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 836.04 g/mol, XLogP of 3.47, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[[2-[[3-[(2,2-dimethyloxan-4-yl)methylamino]-5-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyridazin-1-ium-1-yl]methyl]-2-methyloxan-4-yl]methylamino]pyridazin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123587495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).