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

C27H35N9 — CID 77107163

IUPACN-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)nn4)nc32)CC1
InChIInChI=1S/C27H35N9/c1-18-4-6-20(7-5-18)36-23-17-28-13-10-21(23)22-16-29-27(31-26(22)36)30-24-8-9-25(33-32-24)35-14-11-19(12-15-35)34(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,29,30,31,32)
InChIKeyAXXUSLKWELMYSS-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.79
Rot. Bonds5

About N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 77107163) has the molecular formula C27H35N9 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID77107163
Molecular FormulaC27H35N9
Molecular Weight485.64 g/mol
Exact Mass485.30
IUPAC NameN-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)nn4)nc32)CC1
InChIInChI=1S/C27H35N9/c1-18-4-6-20(7-5-18)36-23-17-28-13-10-21(23)22-16-29-27(31-26(22)36)30-24-8-9-25(33-32-24)35-14-11-19(12-15-35)34(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,29,30,31,32)
InChIKeyAXXUSLKWELMYSS-UHFFFAOYSA-N
XLogP4.79
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 77107163) is N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)nn4)nc32)CC1.
What is the InChIKey of N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is AXXUSLKWELMYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9/c1-18-4-6-20(7-5-18)36-23-17-28-13-10-21(23)22-16-29-27(31-26(22)36)30-24-8-9-25(33-32-24)35-14-11-19(12-15-35)34(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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 485.64 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(4-methylcyclohexyl)-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 77107163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).