N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C22H29N3O — CID 5082181

IUPACN,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCCN(CC)C(=O)c1nn(-c2ccccc2)c2c1C1CCC2(C)C1(C)C
InChIInChI=1S/C22H29N3O/c1-6-24(7-2)20(26)18-17-16-13-14-22(5,21(16,3)4)19(17)25(23-18)15-11-9-8-10-12-15/h8-12,16H,6-7,13-14H2,1-5H3
InChIKeyNPCBUTBQJRWYEU-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.53
Rot. Bonds4

About N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 5082181) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID5082181
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCCN(CC)C(=O)c1nn(-c2ccccc2)c2c1C1CCC2(C)C1(C)C
InChIInChI=1S/C22H29N3O/c1-6-24(7-2)20(26)18-17-16-13-14-22(5,21(16,3)4)19(17)25(23-18)15-11-9-8-10-12-15/h8-12,16H,6-7,13-14H2,1-5H3
InChIKeyNPCBUTBQJRWYEU-UHFFFAOYSA-N
XLogP4.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 5082181) is N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CCN(CC)C(=O)c1nn(-c2ccccc2)c2c1C1CCC2(C)C1(C)C.
What is the InChIKey of N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is NPCBUTBQJRWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-6-24(7-2)20(26)18-17-16-13-14-22(5,21(16,3)4)19(17)25(23-18)15-11-9-8-10-12-15/h8-12,16H,6-7,13-14H2,1-5H3.
What are the key properties of N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 5082181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).