N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide

C20H21N5O2 — CID 58381972

IUPACN-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C20H21N5O2/c1-12(26)22-11-17-24-18(13-4-6-14(7-5-13)20(2,3)27)16-10-23-19-15(25(16)17)8-9-21-19/h4-10,21,27H,11H2,1-3H3,(H,22,26)
InChIKeyGFHFFMAKCAMCNX-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.74
Rot. Bonds4

About N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide

N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide (PubChem CID 58381972) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide
PubChem CID58381972
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C20H21N5O2/c1-12(26)22-11-17-24-18(13-4-6-14(7-5-13)20(2,3)27)16-10-23-19-15(25(16)17)8-9-21-19/h4-10,21,27H,11H2,1-3H3,(H,22,26)
InChIKeyGFHFFMAKCAMCNX-UHFFFAOYSA-N
XLogP2.74
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide?
The IUPAC name of N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide (CID 58381972) is N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide.
What is the SMILES notation for N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide?
The canonical SMILES for N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide is CC(=O)NCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide?
The InChIKey is GFHFFMAKCAMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12(26)22-11-17-24-18(13-4-6-14(7-5-13)20(2,3)27)16-10-23-19-15(25(16)17)8-9-21-19/h4-10,21,27H,11H2,1-3H3,(H,22,26).
What are the key properties of N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide?
N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]acetamide is sourced from PubChem (CID 58381972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).