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

C29H31ClN6O2 — CID 122694949

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
InChIInChI=1S/C29H31ClN6O2/c1-17-26(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/h5-6,11-16,18,27,37H,7-10H2,1-4H3
InChIKeyIKTQNPGXECNCPY-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.59
Rot. Bonds5

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 122694949) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 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 CID122694949
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
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
InChIInChI=1S/C29H31ClN6O2/c1-17-26(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/h5-6,11-16,18,27,37H,7-10H2,1-4H3
InChIKeyIKTQNPGXECNCPY-UHFFFAOYSA-N
XLogP5.59
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 122694949) 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.
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 IKTQNPGXECNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-17-26(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/h5-6,11-16,18,27,37H,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 531.06 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 122694949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).