(10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C23H28N4 — CID 11530590

IUPAC(10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC[C@H]1Cn2nc(-c3ccc(C)cc3C)c3nc(C)cc(c32)N1CC1CC1
InChIInChI=1S/C23H28N4/c1-5-18-13-27-23-20(26(18)12-17-7-8-17)11-16(4)24-22(23)21(25-27)19-9-6-14(2)10-15(19)3/h6,9-11,17-18H,5,7-8,12-13H2,1-4H3/t18-/m0/s1
InChIKeyAQCNQDUUWHDSKL-SFHVURJKSA-N
MW360.51 g/mol
LogP5.03
Rot. Bonds4

About (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

(10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 11530590) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name(10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID11530590
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name(10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC[C@H]1Cn2nc(-c3ccc(C)cc3C)c3nc(C)cc(c32)N1CC1CC1
InChIInChI=1S/C23H28N4/c1-5-18-13-27-23-20(26(18)12-17-7-8-17)11-16(4)24-22(23)21(25-27)19-9-6-14(2)10-15(19)3/h6,9-11,17-18H,5,7-8,12-13H2,1-4H3/t18-/m0/s1
InChIKeyAQCNQDUUWHDSKL-SFHVURJKSA-N
XLogP5.03
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 11530590) is (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CC[C@H]1Cn2nc(-c3ccc(C)cc3C)c3nc(C)cc(c32)N1CC1CC1.
What is the InChIKey of (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is AQCNQDUUWHDSKL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4/c1-5-18-13-27-23-20(26(18)12-17-7-8-17)11-16(4)24-22(23)21(25-27)19-9-6-14(2)10-15(19)3/h6,9-11,17-18H,5,7-8,12-13H2,1-4H3/t18-/m0/s1.
What are the key properties of (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
(10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 360.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-9-(cyclopropylmethyl)-3-(2,4-dimethylphenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 11530590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).