1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

C25H27N5O6 — CID 44891294

IUPAC1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
InChIInChI=1S/C25H27N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18H,10-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyKOOCUIVPYQKONI-ROUUACIJSA-N
MW493.52 g/mol
LogP1.46
Rot. Bonds5

About 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 44891294) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID44891294
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
InChIInChI=1S/C25H27N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18H,10-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyKOOCUIVPYQKONI-ROUUACIJSA-N
XLogP1.46
TPSA126.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 99975586
1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-[(4-propan-2-yloxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 50903750
1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 50904069
5-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 163013874
5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 163079630
5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50903910
5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 99638457
(5S)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 163071288
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
11-[5-(4-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869208
11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3722278
5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
CID 4836044

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 44891294) is 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KOOCUIVPYQKONI-ROUUACIJSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18H,10-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 493.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 44891294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).