2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol

C23H28N8O — CID 58299717

IUPAC2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
SMILESCC(C)(CO)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C23H28N8O/c1-23(2,15-32)14-31-19-13-25-6-5-17(19)18-12-27-22(29-21(18)31)28-20-4-3-16(11-26-20)30-9-7-24-8-10-30/h3-6,11-13,24,32H,7-10,14-15H2,1-2H3,(H,26,27,28,29)
InChIKeyWFAWAQUXUURRFW-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.55
Rot. Bonds6

About 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol

2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol (PubChem CID 58299717) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
PubChem CID58299717
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
SMILESCC(C)(CO)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C23H28N8O/c1-23(2,15-32)14-31-19-13-25-6-5-17(19)18-12-27-22(29-21(18)31)28-20-4-3-16(11-26-20)30-9-7-24-8-10-30/h3-6,11-13,24,32H,7-10,14-15H2,1-2H3,(H,26,27,28,29)
InChIKeyWFAWAQUXUURRFW-UHFFFAOYSA-N
XLogP2.55
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol (CID 58299717) is 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol is CC(C)(CO)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.
What is the InChIKey of 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol?
The InChIKey is WFAWAQUXUURRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-23(2,15-32)14-31-19-13-25-6-5-17(19)18-12-27-22(29-21(18)31)28-20-4-3-16(11-26-20)30-9-7-24-8-10-30/h3-6,11-13,24,32H,7-10,14-15H2,1-2H3,(H,26,27,28,29).
What are the key properties of 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol?
2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol has a molecular weight of 432.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol is sourced from PubChem (CID 58299717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).