5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione

C21H25N3O3 — CID 138510126

IUPAC5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione
SMILESC=C/C=C\C(=C)C(=O)CN1C(=O)N(C)C(C)(C2NC3=CC=C2CCC3)C1=O
InChIInChI=1S/C21H25N3O3/c1-5-6-8-14(2)17(25)13-24-19(26)21(3,23(4)20(24)27)18-15-9-7-10-16(22-18)12-11-15/h5-6,8,11-12,18,22H,1-2,7,9-10,13H2,3-4H3/b8-6-
InChIKeyNAIDBSSXTPEXHX-VURMDHGXSA-N
MW367.45 g/mol
LogP2.47
Rot. Bonds6

About 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione

5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione (PubChem CID 138510126) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione
PubChem CID138510126
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione
SMILESC=C/C=C\C(=C)C(=O)CN1C(=O)N(C)C(C)(C2NC3=CC=C2CCC3)C1=O
InChIInChI=1S/C21H25N3O3/c1-5-6-8-14(2)17(25)13-24-19(26)21(3,23(4)20(24)27)18-15-9-7-10-16(22-18)12-11-15/h5-6,8,11-12,18,22H,1-2,7,9-10,13H2,3-4H3/b8-6-
InChIKeyNAIDBSSXTPEXHX-VURMDHGXSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione (CID 138510126) is 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione is C=C/C=C\C(=C)C(=O)CN1C(=O)N(C)C(C)(C2NC3=CC=C2CCC3)C1=O.
What is the InChIKey of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione?
The InChIKey is NAIDBSSXTPEXHX-VURMDHGXSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-6-8-14(2)17(25)13-24-19(26)21(3,23(4)20(24)27)18-15-9-7-10-16(22-18)12-11-15/h5-6,8,11-12,18,22H,1-2,7,9-10,13H2,3-4H3/b8-6-.
What are the key properties of 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione?
5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione has a molecular weight of 367.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-yl)-1,5-dimethyl-3-[(4Z)-3-methylidene-2-oxohepta-4,6-dienyl]imidazolidine-2,4-dione is sourced from PubChem (CID 138510126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).