2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol

C58H62Cl2N12O4 — CID 160828455

IUPAC2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccc(Cl)cn3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccc(Cl)cn3)C3CCOCC3)c2c1
InChIInChI=1S/2C29H31ClN6O2/c2*1-17-26(35(4)16-34-17)19-11-24-25(32-13-19)22-12-20(29(2,3)37)14-33-28(22)36(24)27(18-7-9-38-10-8-18)23-6-5-21(30)15-31-23/h2*5-6,11-16,18,27,37H,7-10H2,1-4H3
InChIKeySGMIBXNOOMEZFO-UHFFFAOYSA-N
MW1062.12 g/mol
LogP11.17
Rot. Bonds10

About 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol

2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol (PubChem CID 160828455) has the molecular formula C58H62Cl2N12O4 and a molecular weight of 1062.12 g/mol. Its IUPAC name is 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
PubChem CID160828455
Molecular FormulaC58H62Cl2N12O4
Molecular Weight1062.12 g/mol
Exact Mass1060.44
IUPAC Name2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccc(Cl)cn3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccc(Cl)cn3)C3CCOCC3)c2c1
InChIInChI=1S/2C29H31ClN6O2/c2*1-17-26(35(4)16-34-17)19-11-24-25(32-13-19)22-12-20(29(2,3)37)14-33-28(22)36(24)27(18-7-9-38-10-8-18)23-6-5-21(30)15-31-23/h2*5-6,11-16,18,27,37H,7-10H2,1-4H3
InChIKeySGMIBXNOOMEZFO-UHFFFAOYSA-N
XLogP11.17
TPSA181.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.12
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
The IUPAC name of 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol (CID 160828455) is 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
The canonical SMILES for 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccc(Cl)cn3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccc(Cl)cn3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
The InChIKey is SGMIBXNOOMEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31ClN6O2/c2*1-17-26(35(4)16-34-17)19-11-24-25(32-13-19)22-12-20(29(2,3)37)14-33-28(22)36(24)27(18-7-9-38-10-8-18)23-6-5-21(30)15-31-23/h2*5-6,11-16,18,27,37H,7-10H2,1-4H3.
What are the key properties of 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol has a molecular weight of 1062.12 g/mol, XLogP of 11.17, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(3,5-dimethylimidazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol is sourced from PubChem (CID 160828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).