(2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 58299565

IUPAC(2R)-2-[5-[[5-(3,3-dimethylpiperazin-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
SMILESC[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21
InChIInChI=1S/C23H28N8O/c1-15(13-32)31-19-12-24-7-6-17(19)18-11-26-22(29-21(18)31)28-20-5-4-16(10-25-20)30-9-8-27-23(2,3)14-30/h4-7,10-12,15,27,32H,8-9,13-14H2,1-3H3,(H,25,26,28,29)/t15-/m1/s1
InChIKeyMBDMIBRURISFEC-OAHLLOKOSA-N
MW432.53 g/mol
LogP2.86
Rot. Bonds5

About (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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

(2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 58299565) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 Name(2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 CID58299565
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name(2R)-2-[5-[[5-(3,3-dimethylpiperazin-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
SMILESC[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21
InChIInChI=1S/C23H28N8O/c1-15(13-32)31-19-12-24-7-6-17(19)18-11-26-22(29-21(18)31)28-20-5-4-16(10-25-20)30-9-8-27-23(2,3)14-30/h4-7,10-12,15,27,32H,8-9,13-14H2,1-3H3,(H,25,26,28,29)/t15-/m1/s1
InChIKeyMBDMIBRURISFEC-OAHLLOKOSA-N
XLogP2.86
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 58299565) is (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 C[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21.
What is the InChIKey of (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 MBDMIBRURISFEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N8O/c1-15(13-32)31-19-12-24-7-6-17(19)18-11-26-22(29-21(18)31)28-20-5-4-16(10-25-20)30-9-8-27-23(2,3)14-30/h4-7,10-12,15,27,32H,8-9,13-14H2,1-3H3,(H,25,26,28,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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?
(2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[[5-(3,3-dimethylpiperazin-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 58299565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).