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

C25H30ClN9 — CID 58299812

IUPAC10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C25H30ClN9/c1-33(2)16-10-13-34(14-11-16)21-8-7-20(31-32-21)29-25-28-15-19-18-9-12-27-23(26)22(18)35(24(19)30-25)17-5-3-4-6-17/h7-9,12,15-17H,3-6,10-11,13-14H2,1-2H3,(H,28,29,30,31)
InChIKeyFRDRAPYQGFCOPS-UHFFFAOYSA-N
MW492.03 g/mol
LogP4.81
Rot. Bonds5

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

10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299812) has the molecular formula C25H30ClN9 and a molecular weight of 492.03 g/mol. Its IUPAC name is 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 Name10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299812
Molecular FormulaC25H30ClN9
Molecular Weight492.03 g/mol
Exact Mass491.23
IUPAC Name10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C25H30ClN9/c1-33(2)16-10-13-34(14-11-16)21-8-7-20(31-32-21)29-25-28-15-19-18-9-12-27-23(26)22(18)35(24(19)30-25)17-5-3-4-6-17/h7-9,12,15-17H,3-6,10-11,13-14H2,1-2H3,(H,28,29,30,31)
InChIKeyFRDRAPYQGFCOPS-UHFFFAOYSA-N
XLogP4.81
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299812) is 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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(Nc3ncc4c5ccnc(Cl)c5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 FRDRAPYQGFCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN9/c1-33(2)16-10-13-34(14-11-16)21-8-7-20(31-32-21)29-25-28-15-19-18-9-12-27-23(26)22(18)35(24(19)30-25)17-5-3-4-6-17/h7-9,12,15-17H,3-6,10-11,13-14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 492.03 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-8-cyclopentyl-N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-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 58299812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).