2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C21H25N3O3 — CID 23328123

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CN1C(=O)Cc3ccccc3C1=O)C2
InChIInChI=1S/C21H25N3O3/c1-20(2)14-8-9-21(20,3)16(11-14)22-23-17(25)12-24-18(26)10-13-6-4-5-7-15(13)19(24)27/h4-7,14H,8-12H2,1-3H3,(H,23,25)/b22-16+/t14-,21-/m0/s1
InChIKeyMULRRJWSCHTHKE-IIEKNUQRSA-N
MW367.45 g/mol
LogP2.53
Rot. Bonds3

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 23328123) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID23328123
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CN1C(=O)Cc3ccccc3C1=O)C2
InChIInChI=1S/C21H25N3O3/c1-20(2)14-8-9-21(20,3)16(11-14)22-23-17(25)12-24-18(26)10-13-6-4-5-7-15(13)19(24)27/h4-7,14H,8-12H2,1-3H3,(H,23,25)/b22-16+/t14-,21-/m0/s1
InChIKeyMULRRJWSCHTHKE-IIEKNUQRSA-N
XLogP2.53
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 23328123) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CN1C(=O)Cc3ccccc3C1=O)C2.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is MULRRJWSCHTHKE-IIEKNUQRSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-20(2)14-8-9-21(20,3)16(11-14)22-23-17(25)12-24-18(26)10-13-6-4-5-7-15(13)19(24)27/h4-7,14H,8-12H2,1-3H3,(H,23,25)/b22-16+/t14-,21-/m0/s1.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 367.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 23328123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).