3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C21H26ClN5O — CID 11246568

IUPAC3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cn3)c3nc(C)cc1c32
InChIInChI=1S/C21H26ClN5O/c1-4-6-16(7-5-2)25-10-11-26-19-17(25)12-14(3)24-20(19)27(21(26)28)18-9-8-15(22)13-23-18/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChIKeyUBFNQLMFHYDCIG-UHFFFAOYSA-N
MW399.93 g/mol
LogP4.33
Rot. Bonds6

About 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 11246568) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID11246568
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cn3)c3nc(C)cc1c32
InChIInChI=1S/C21H26ClN5O/c1-4-6-16(7-5-2)25-10-11-26-19-17(25)12-14(3)24-20(19)27(21(26)28)18-9-8-15(22)13-23-18/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChIKeyUBFNQLMFHYDCIG-UHFFFAOYSA-N
XLogP4.33
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 11246568) is 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cn3)c3nc(C)cc1c32.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is UBFNQLMFHYDCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-4-6-16(7-5-2)25-10-11-26-19-17(25)12-14(3)24-20(19)27(21(26)28)18-9-8-15(22)13-23-18/h8-9,12-13,16H,4-7,10-11H2,1-3H3.
What are the key properties of 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 399.93 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 11246568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).