(4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene

C21H20N4 — CID 164709474

IUPAC(4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene
SMILESCc1ccccc1N1c2c(ccc3c2ccn2ccnc32)N(C)[C@@H]1C
InChIInChI=1S/C21H20N4/c1-14-6-4-5-7-18(14)25-15(2)23(3)19-9-8-17-16(20(19)25)10-12-24-13-11-22-21(17)24/h4-13,15H,1-3H3/t15-/m0/s1
InChIKeyNZKYSAYRWTUDMH-HNNXBMFYSA-N
MW328.42 g/mol
LogP4.73
Rot. Bonds1

About (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene

(4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene (PubChem CID 164709474) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene.

Molecular Properties

Compound Name(4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene
PubChem CID164709474
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name(4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene
SMILESCc1ccccc1N1c2c(ccc3c2ccn2ccnc32)N(C)[C@@H]1C
InChIInChI=1S/C21H20N4/c1-14-6-4-5-7-18(14)25-15(2)23(3)19-9-8-17-16(20(19)25)10-12-24-13-11-22-21(17)24/h4-13,15H,1-3H3/t15-/m0/s1
InChIKeyNZKYSAYRWTUDMH-HNNXBMFYSA-N
XLogP4.73
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene?
The IUPAC name of (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene (CID 164709474) is (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene.
What is the SMILES notation for (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene?
The canonical SMILES for (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene is Cc1ccccc1N1c2c(ccc3c2ccn2ccnc32)N(C)[C@@H]1C.
What is the InChIKey of (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene?
The InChIKey is NZKYSAYRWTUDMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4/c1-14-6-4-5-7-18(14)25-15(2)23(3)19-9-8-17-16(20(19)25)10-12-24-13-11-22-21(17)24/h4-13,15H,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene?
(4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene has a molecular weight of 328.42 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dimethyl-3-(2-methylphenyl)-3,5,11,14-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),7,10,12,15-hexaene is sourced from PubChem (CID 164709474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).