(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

C24H22N4 — CID 71761724

IUPAC(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESc1ccc(-c2nnn3c2[C@H](c2ccc4ccccc4c2)N2CCC[C@H]2C3)cc1
InChIInChI=1S/C24H22N4/c1-2-8-18(9-3-1)22-24-23(20-13-12-17-7-4-5-10-19(17)15-20)27-14-6-11-21(27)16-28(24)26-25-22/h1-5,7-10,12-13,15,21,23H,6,11,14,16H2/t21-,23-/m0/s1
InChIKeyGRXNZWKXGXMGDM-GMAHTHKFSA-N
MW366.47 g/mol
LogP4.67
Rot. Bonds2

About (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene

(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (PubChem CID 71761724) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.

Molecular Properties

Compound Name(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
PubChem CID71761724
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
SMILESc1ccc(-c2nnn3c2[C@H](c2ccc4ccccc4c2)N2CCC[C@H]2C3)cc1
InChIInChI=1S/C24H22N4/c1-2-8-18(9-3-1)22-24-23(20-13-12-17-7-4-5-10-19(17)15-20)27-14-6-11-21(27)16-28(24)26-25-22/h1-5,7-10,12-13,15,21,23H,6,11,14,16H2/t21-,23-/m0/s1
InChIKeyGRXNZWKXGXMGDM-GMAHTHKFSA-N
XLogP4.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,9S)-2,4-diphenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene
CID 71764316
3-cyclopentyl-5-phenyltriazol-4-amine
CID 105485947
1-cyclohexyl-4,5-diphenyltriazole
CID 165349356
2-naphthalen-2-yl-1-azabicyclo[2.2.2]octan-3-one
CID 19383153
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
(3R)-1-methyl-3-naphthalen-2-ylpyrrolidine
CID 97355477
(3-naphthalen-2-ylpyrrolidin-1-yl)-phenylmethanone
CID 140969221
2-[(1S,5R,6S,7R)-7-naphthalen-2-yl-6-bicyclo[3.2.0]heptanyl]naphthalene
CID 101353270
2-(2-bromocyclopentyl)naphthalene
CID 63512142
2-methyl-3-naphthalen-2-yl-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-1-one
CID 20653576
(3R,4R)-1,2-dimethyl-4-naphthalen-2-ylpiperidine-3-carboxylic acid
CID 68654438
(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one
CID 101351230

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The IUPAC name of (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene (CID 71761724) is (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene.
What is the SMILES notation for (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The canonical SMILES for (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is c1ccc(-c2nnn3c2[C@H](c2ccc4ccccc4c2)N2CCC[C@H]2C3)cc1.
What is the InChIKey of (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
The InChIKey is GRXNZWKXGXMGDM-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H22N4/c1-2-8-18(9-3-1)22-24-23(20-13-12-17-7-4-5-10-19(17)15-20)27-14-6-11-21(27)16-28(24)26-25-22/h1-5,7-10,12-13,15,21,23H,6,11,14,16H2/t21-,23-/m0/s1.
What are the key properties of (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene?
(2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene has a molecular weight of 366.47 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2-naphthalen-2-yl-4-phenyl-1,5,6,7-tetrazatricyclo[7.3.0.03,7]dodeca-3,5-diene is sourced from PubChem (CID 71761724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).