2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C21H27N5O2 — CID 19960076

IUPAC2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCCCC3C(C)O)nc21
InChIInChI=1S/C21H27N5O2/c1-4-25-19-15(8-7-10-22-19)21(28)24-18-13(2)12-17(23-20(18)25)26-11-6-5-9-16(26)14(3)27/h7-8,10,12,14,16,27H,4-6,9,11H2,1-3H3,(H,24,28)
InChIKeyXHMDPQNWUZADDD-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.25
Rot. Bonds3

About 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 19960076) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID19960076
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCCCC3C(C)O)nc21
InChIInChI=1S/C21H27N5O2/c1-4-25-19-15(8-7-10-22-19)21(28)24-18-13(2)12-17(23-20(18)25)26-11-6-5-9-16(26)14(3)27/h7-8,10,12,14,16,27H,4-6,9,11H2,1-3H3,(H,24,28)
InChIKeyXHMDPQNWUZADDD-UHFFFAOYSA-N
XLogP3.25
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Related Compounds

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CID 107867
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CID 4848
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CID 453331
CID 453331
CID 54592204
CID 54592204
CID 119357
CID 119357
CID 453307
CID 453307
CID 453308
CID 453308
CID 453309
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CID 453310
CID 453310
CID 453312
CID 453312

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 19960076) is 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCCCC3C(C)O)nc21.
What is the InChIKey of 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is XHMDPQNWUZADDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-25-19-15(8-7-10-22-19)21(28)24-18-13(2)12-17(23-20(18)25)26-11-6-5-9-16(26)14(3)27/h7-8,10,12,14,16,27H,4-6,9,11H2,1-3H3,(H,24,28).
What are the key properties of 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 381.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(1-hydroxyethyl)piperidin-1-yl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 19960076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).