7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

C22H28Cl2N4 — CID 10159031

IUPAC7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESCCCC(CCC)N1CC2CCN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)28-13-15-10-11-27(19-9-8-16(23)12-18(19)24)21-20(15)22(28)26-14(3)25-21/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3
InChIKeyVJJBGPHBOZISOV-UHFFFAOYSA-N
MW419.40 g/mol
LogP6.51
Rot. Bonds6

About 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene

7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (PubChem CID 10159031) has the molecular formula C22H28Cl2N4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
PubChem CID10159031
Molecular FormulaC22H28Cl2N4
Molecular Weight419.40 g/mol
Exact Mass418.17
IUPAC Name7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
SMILESCCCC(CCC)N1CC2CCN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32
InChIInChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)28-13-15-10-11-27(19-9-8-16(23)12-18(19)24)21-20(15)22(28)26-14(3)25-21/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3
InChIKeyVJJBGPHBOZISOV-UHFFFAOYSA-N
XLogP6.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene with MolForge

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Related Compounds

7-(2,4-Dichlorophenyl)-10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
CID 9800613
2-(2,4-Dichloro-phenyl)-4-methyl-6-(1-propyl-butyl)-2,6,7,8-tetrahydro-1,2,3,6-tetraaza-acenaphthylene
CID 9802053
2-(2,4-Dichlorophenyl)-10-methyl-7-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
CID 10178517
2-(2,4-Dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
CID 10180350
3-(2,4-Dichlorophenyl)-9-heptan-4-yl-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 9824168
4-N-(cyclopropylmethyl)-6-N,2,5-trimethyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
CID 10502620
1-(2,4-Dichloro-phenyl)-7-methyl-5-(1-propyl-butyl)-1,3,4,5-tetrahydro-1,5,8-triaza-acenaphthylene
CID 11224781
7-(Cyclopropylmethyl)-2-(2,4-dichlorophenyl)-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
CID 10270806
2-Chloro-5-methyl-11-(4-piperidin-1-ylpiperidin-1-yl)indolo[2,3-b]quinoline
CID 42637389
7-(2,4-Dichlorophenyl)-2-(1,3-dimethoxypropan-2-yl)-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
CID 44388471
N-(4-chlorophenyl)-N,2,6-trimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine;hydrochloride
CID 73293731
(e)-6-Chloro-n,n-dimethyl-2-(2-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)vinyl)quinazolin-4-amine
CID 72706739

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The IUPAC name of 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene (CID 10159031) is 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene.
What is the SMILES notation for 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The canonical SMILES for 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is CCCC(CCC)N1CC2CCN(c3ccc(Cl)cc3Cl)c3nc(C)nc1c32.
What is the InChIKey of 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
The InChIKey is VJJBGPHBOZISOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)28-13-15-10-11-27(19-9-8-16(23)12-18(19)24)21-20(15)22(28)26-14(3)25-21/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3.
What are the key properties of 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene?
7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene has a molecular weight of 419.40 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)-2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene is sourced from PubChem (CID 10159031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).