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

C24H28N8O — CID 58300061

IUPACN-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nc2)CC1
InChIInChI=1S/C24H28N8O/c1-25-16-5-9-31(10-6-16)17-2-3-22(27-12-17)29-24-28-13-20-19-4-8-26-14-21(19)32(23(20)30-24)18-7-11-33-15-18/h2-4,8,12-14,16,18,25H,5-7,9-11,15H2,1H3,(H,27,28,29,30)/t18-/m1/s1
InChIKeyNYKUNXOUARVROA-GOSISDBHSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds5

About N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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 58300061) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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 NameN-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300061
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC NameN-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nc2)CC1
InChIInChI=1S/C24H28N8O/c1-25-16-5-9-31(10-6-16)17-2-3-22(27-12-17)29-24-28-13-20-19-4-8-26-14-21(19)32(23(20)30-24)18-7-11-33-15-18/h2-4,8,12-14,16,18,25H,5-7,9-11,15H2,1H3,(H,27,28,29,30)/t18-/m1/s1
InChIKeyNYKUNXOUARVROA-GOSISDBHSA-N
XLogP3.27
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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 N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300061) is N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nc2)CC1.
What is the InChIKey of N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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 NYKUNXOUARVROA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N8O/c1-25-16-5-9-31(10-6-16)17-2-3-22(27-12-17)29-24-28-13-20-19-4-8-26-14-21(19)32(23(20)30-24)18-7-11-33-15-18/h2-4,8,12-14,16,18,25H,5-7,9-11,15H2,1H3,(H,27,28,29,30)/t18-/m1/s1.
What are the key properties of N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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 444.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-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 58300061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).