3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one

C22H28N4O2 — CID 167636234

IUPAC3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C(O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)N1CCCC1
InChIInChI=1S/C22H28N4O2/c27-19(22(28)25-10-4-5-11-25)12-16-8-9-17-21(16)26-14-18(24-20(26)13-23-17)15-6-2-1-3-7-15/h8,13-15,19,27H,1-7,9-12H2
InChIKeyDKIJZTPVHBMTLQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.09
Rot. Bonds4

About 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one

3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 167636234) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
PubChem CID167636234
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C(O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)N1CCCC1
InChIInChI=1S/C22H28N4O2/c27-19(22(28)25-10-4-5-11-25)12-16-8-9-17-21(16)26-14-18(24-20(26)13-23-17)15-6-2-1-3-7-15/h8,13-15,19,27H,1-7,9-12H2
InChIKeyDKIJZTPVHBMTLQ-UHFFFAOYSA-N
XLogP3.09
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one (CID 167636234) is 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one is O=C(C(O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21)N1CCCC1.
What is the InChIKey of 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DKIJZTPVHBMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-19(22(28)25-10-4-5-11-25)12-16-8-9-17-21(16)26-14-18(24-20(26)13-23-17)15-6-2-1-3-7-15/h8,13-15,19,27H,1-7,9-12H2.
What are the key properties of 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one?
3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 167636234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).