N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C22H20ClN5O — CID 18827215

IUPACN-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC12CCC(C(=O)NCc3ccccc3Cl)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C22H20ClN5O/c1-20(2)21(3)8-9-22(20,18-17(21)27-15(10-24)16(11-25)28-18)19(29)26-12-13-6-4-5-7-14(13)23/h4-7H,8-9,12H2,1-3H3,(H,26,29)
InChIKeyPRRLZQTUZZRAOW-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.52
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18827215) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18827215
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC NameN-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCC12CCC(C(=O)NCc3ccccc3Cl)(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C22H20ClN5O/c1-20(2)21(3)8-9-22(20,18-17(21)27-15(10-24)16(11-25)28-18)19(29)26-12-13-6-4-5-7-14(13)23/h4-7H,8-9,12H2,1-3H3,(H,26,29)
InChIKeyPRRLZQTUZZRAOW-UHFFFAOYSA-N
XLogP3.52
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18827215) is N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is CC12CCC(C(=O)NCc3ccccc3Cl)(c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is PRRLZQTUZZRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-20(2)21(3)8-9-22(20,18-17(21)27-15(10-24)16(11-25)28-18)19(29)26-12-13-6-4-5-7-14(13)23/h4-7H,8-9,12H2,1-3H3,(H,26,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18827215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).