(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C24H20N4O7 — CID 51459169

IUPAC(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC
InChIInChI=1S/C24H20N4O7/c1-34-17-10-5-13(12-18(17)35-2)22(29)21-20-19(16-4-3-11-25-27(16)21)23(30)26(24(20)31)14-6-8-15(9-7-14)28(32)33/h3-12,16,19-21H,1-2H3/t16-,19-,20+,21-/m1/s1
InChIKeyAHWPIDXIVWTZQJ-RZXSNQJFSA-N
MW476.45 g/mol
LogP2.21
Rot. Bonds6

About (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 51459169) has the molecular formula C24H20N4O7 and a molecular weight of 476.45 g/mol. Its IUPAC name is (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID51459169
Molecular FormulaC24H20N4O7
Molecular Weight476.45 g/mol
Exact Mass476.13
IUPAC Name(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC
InChIInChI=1S/C24H20N4O7/c1-34-17-10-5-13(12-18(17)35-2)22(29)21-20-19(16-4-3-11-25-27(16)21)23(30)26(24(20)31)14-6-8-15(9-7-14)28(32)33/h3-12,16,19-21H,1-2H3/t16-,19-,20+,21-/m1/s1
InChIKeyAHWPIDXIVWTZQJ-RZXSNQJFSA-N
XLogP2.21
TPSA131.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 51459169) is (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC.
What is the InChIKey of (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is AHWPIDXIVWTZQJ-RZXSNQJFSA-N. The full InChI is InChI=1S/C24H20N4O7/c1-34-17-10-5-13(12-18(17)35-2)22(29)21-20-19(16-4-3-11-25-27(16)21)23(30)26(24(20)31)14-6-8-15(9-7-14)28(32)33/h3-12,16,19-21H,1-2H3/t16-,19-,20+,21-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 476.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 51459169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).