N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C25H31N9O2S — CID 58299749

IUPACN-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCS(=O)(=O)CC5)c4n3)nn2)CC1
InChIInChI=1S/C25H31N9O2S/c1-32(2)17-6-11-33(12-7-17)23-4-3-22(30-31-23)28-25-27-15-20-19-5-10-26-16-21(19)34(24(20)29-25)18-8-13-37(35,36)14-9-18/h3-5,10,15-18H,6-9,11-14H2,1-2H3,(H,27,28,29,30)
InChIKeyCFPLJCHFECHZEX-UHFFFAOYSA-N
MW521.65 g/mol
LogP2.79
Rot. Bonds5

About N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299749) has the molecular formula C25H31N9O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299749
Molecular FormulaC25H31N9O2S
Molecular Weight521.65 g/mol
Exact Mass521.23
IUPAC NameN-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCS(=O)(=O)CC5)c4n3)nn2)CC1
InChIInChI=1S/C25H31N9O2S/c1-32(2)17-6-11-33(12-7-17)23-4-3-22(30-31-23)28-25-27-15-20-19-5-10-26-16-21(19)34(24(20)29-25)18-8-13-37(35,36)14-9-18/h3-5,10,15-18H,6-9,11-14H2,1-2H3,(H,27,28,29,30)
InChIKeyCFPLJCHFECHZEX-UHFFFAOYSA-N
XLogP2.79
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299749) is N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCS(=O)(=O)CC5)c4n3)nn2)CC1.
What is the InChIKey of N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is CFPLJCHFECHZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2S/c1-32(2)17-6-11-33(12-7-17)23-4-3-22(30-31-23)28-25-27-15-20-19-5-10-26-16-21(19)34(24(20)29-25)18-8-13-37(35,36)14-9-18/h3-5,10,15-18H,6-9,11-14H2,1-2H3,(H,27,28,29,30).
What are the key properties of N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 521.65 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).