N-[5-(3,3-dimethylpiperazin-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 58300082

IUPACN-[5-(3,3-dimethylpiperazin-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
SMILESCC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nc2)CCN1
InChIInChI=1S/C24H28N8O/c1-24(2)15-31(9-8-28-24)16-3-4-21(26-11-16)29-23-27-12-19-18-5-7-25-13-20(18)32(22(19)30-23)17-6-10-33-14-17/h3-5,7,11-13,17,28H,6,8-10,14-15H2,1-2H3,(H,26,27,29,30)/t17-/m1/s1
InChIKeyYQFRVSSFOVLVJG-QGZVFWFLSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds4

About N-[5-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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 58300082) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[5-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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 CID58300082
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC NameN-[5-(3,3-dimethylpiperazin-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
SMILESCC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nc2)CCN1
InChIInChI=1S/C24H28N8O/c1-24(2)15-31(9-8-28-24)16-3-4-21(26-11-16)29-23-27-12-19-18-5-7-25-13-20(18)32(22(19)30-23)17-6-10-33-14-17/h3-5,7,11-13,17,28H,6,8-10,14-15H2,1-2H3,(H,26,27,29,30)/t17-/m1/s1
InChIKeyYQFRVSSFOVLVJG-QGZVFWFLSA-N
XLogP3.27
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
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-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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 58300082) is N-[5-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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 CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nc2)CCN1.
What is the InChIKey of N-[5-(3,3-dimethylpiperazin-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 YQFRVSSFOVLVJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N8O/c1-24(2)15-31(9-8-28-24)16-3-4-21(26-11-16)29-23-27-12-19-18-5-7-25-13-20(18)32(22(19)30-23)17-6-10-33-14-17/h3-5,7,11-13,17,28H,6,8-10,14-15H2,1-2H3,(H,26,27,29,30)/t17-/m1/s1.
What are the key properties of N-[5-(3,3-dimethylpiperazin-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-(3,3-dimethylpiperazin-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, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-dimethylpiperazin-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 58300082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).