(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H22N2O4 — CID 98161392

IUPAC(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(=C1/[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-13-11-19(20(27(30)31)12-14(13)2)26-24(28)22-17-9-10-18(23(22)25(26)29)21(17)15(3)16-7-5-4-6-8-16/h4-12,17-18,22-23H,1-3H3/b21-15-/t17-,18-,22-,23+/m1/s1
InChIKeyMKADPHRFSHXWRG-VQMZVPSFSA-N
MW414.46 g/mol
LogP4.61
Rot. Bonds3

About (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98161392) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98161392
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC/C(=C1/[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12)c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-13-11-19(20(27(30)31)12-14(13)2)26-24(28)22-17-9-10-18(23(22)25(26)29)21(17)15(3)16-7-5-4-6-8-16/h4-12,17-18,22-23H,1-3H3/b21-15-/t17-,18-,22-,23+/m1/s1
InChIKeyMKADPHRFSHXWRG-VQMZVPSFSA-N
XLogP4.61
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6R,7S)-4-(2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126377255
(1S,2R,6R,7S)-4-(2-chloro-5-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126375264
(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735213
(1R,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11871265
(1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198975
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198996
(1R,2R,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198997
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100811738
(1S,2R,6S,7S)-4-phenyl-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378154
4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736
(1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198569

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98161392) is (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C/C(=C1/[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(C)c(C)cc3[N+](=O)[O-])C(=O)[C@H]12)c1ccccc1.
What is the InChIKey of (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MKADPHRFSHXWRG-VQMZVPSFSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-13-11-19(20(27(30)31)12-14(13)2)26-24(28)22-17-9-10-18(23(22)25(26)29)21(17)15(3)16-7-5-4-6-8-16/h4-12,17-18,22-23H,1-3H3/b21-15-/t17-,18-,22-,23+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 414.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98161392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).