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

C28H36N8 — CID 90654464

IUPACN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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)cn4)nc32)CC1
InChIInChI=1S/C28H36N8/c1-19-4-6-21(7-5-19)36-25-18-29-13-10-23(25)24-17-31-28(33-27(24)36)32-26-9-8-22(16-30-26)35-14-11-20(12-15-35)34(2)3/h8-10,13,16-21H,4-7,11-12,14-15H2,1-3H3,(H,30,31,32,33)
InChIKeyREZSMOYMCKDNEU-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.40
Rot. Bonds5

About N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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 90654464) has the molecular formula C28H36N8 and a molecular weight of 484.65 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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 CID90654464
Molecular FormulaC28H36N8
Molecular Weight484.65 g/mol
Exact Mass484.31
IUPAC NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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)cn4)nc32)CC1
InChIInChI=1S/C28H36N8/c1-19-4-6-21(7-5-19)36-25-18-29-13-10-23(25)24-17-31-28(33-27(24)36)32-26-9-8-22(16-30-26)35-14-11-20(12-15-35)34(2)3/h8-10,13,16-21H,4-7,11-12,14-15H2,1-3H3,(H,30,31,32,33)
InChIKeyREZSMOYMCKDNEU-UHFFFAOYSA-N
XLogP5.40
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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 90654464) is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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)cn4)nc32)CC1.
What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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 REZSMOYMCKDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8/c1-19-4-6-21(7-5-19)36-25-18-29-13-10-23(25)24-17-31-28(33-27(24)36)32-26-9-8-22(16-30-26)35-14-11-20(12-15-35)34(2)3/h8-10,13,16-21H,4-7,11-12,14-15H2,1-3H3,(H,30,31,32,33).
What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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 484.65 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-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 90654464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).