2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one

C22H22N4O — CID 170221367

IUPAC2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one
SMILESCC1c2cccc3c2-c2c(nnn21)-c1ccccc1N(C(=O)C(C)(C)C)C3
InChIInChI=1S/C22H22N4O/c1-13-15-10-7-8-14-12-25(21(27)22(2,3)4)17-11-6-5-9-16(17)19-20(18(14)15)26(13)24-23-19/h5-11,13H,12H2,1-4H3
InChIKeyMGCURONVOYUPSO-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.43
Rot. Bonds

About 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one

2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one (PubChem CID 170221367) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one
PubChem CID170221367
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one
SMILESCC1c2cccc3c2-c2c(nnn21)-c1ccccc1N(C(=O)C(C)(C)C)C3
InChIInChI=1S/C22H22N4O/c1-13-15-10-7-8-14-12-25(21(27)22(2,3)4)17-11-6-5-9-16(17)19-20(18(14)15)26(13)24-23-19/h5-11,13H,12H2,1-4H3
InChIKeyMGCURONVOYUPSO-UHFFFAOYSA-N
XLogP4.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one (CID 170221367) is 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one is CC1c2cccc3c2-c2c(nnn21)-c1ccccc1N(C(=O)C(C)(C)C)C3.
What is the InChIKey of 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one?
The InChIKey is MGCURONVOYUPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-13-15-10-7-8-14-12-25(21(27)22(2,3)4)17-11-6-5-9-16(17)19-20(18(14)15)26(13)24-23-19/h5-11,13H,12H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one?
2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one has a molecular weight of 358.45 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(20-methyl-1,2,3,11-tetrazapentacyclo[15.2.1.04,19.05,10.013,18]icosa-2,4(19),5,7,9,13(18),14,16-octaen-11-yl)propan-1-one is sourced from PubChem (CID 170221367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).