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

C25H31N9 — CID 58300087

About N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-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-[(3R)-pyrrolidin-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 58300087) has the molecular formula C25H31N9 and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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 Name: N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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: 58300087
• Molecular Formula: C25H31N9
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.27
• IUPAC Name: N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CC1
• InChI: InChI=1S/C25H31N9/c1-32(2)17-7-11-33(12-8-17)18-3-4-23(28-14-18)30-25-29-15-21-20-6-10-27-16-22(20)34(24(21)31-25)19-5-9-26-13-19/h3-4,6,10,14-17,19,26H,5,7-9,11-13H2,1-2H3,(H,28,29,30,31)/t19-/m1/s1
• InChIKey: GIAAALWHPIBJMG-LJQANCHMSA-N
• XLogP: 3.18
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300087) is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CC1.

What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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 GIAAALWHPIBJMG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N9/c1-32(2)17-7-11-33(12-8-17)18-3-4-23(28-14-18)30-25-29-15-21-20-6-10-27-16-22(20)34(24(21)31-25)19-5-9-26-13-19/h3-4,6,10,14-17,19,26H,5,7-9,11-13H2,1-2H3,(H,28,29,30,31)/t19-/m1/s1.

What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-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-[(3R)-pyrrolidin-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 457.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-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 58300087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).