8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione

C25H26N4O7 — CID 177404429

IUPAC8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione
SMILESO=C1COc2cc3ccccc3cc2OCC(=O)NCCN(Cc2cc([N+](=O)[O-])ccc2O)CCN1
InChIInChI=1S/C25H26N4O7/c30-21-6-5-20(29(33)34)11-19(21)14-28-9-7-26-24(31)15-35-22-12-17-3-1-2-4-18(17)13-23(22)36-16-25(32)27-8-10-28/h1-6,11-13,30H,7-10,14-16H2,(H,26,31)(H,27,32)
InChIKeyZPVIAWXLILGFPE-UHFFFAOYSA-N
MW494.50 g/mol
LogP1.96
Rot. Bonds3

About 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione

8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione (PubChem CID 177404429) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione.

Molecular Properties

Compound Name8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione
PubChem CID177404429
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione
SMILESO=C1COc2cc3ccccc3cc2OCC(=O)NCCN(Cc2cc([N+](=O)[O-])ccc2O)CCN1
InChIInChI=1S/C25H26N4O7/c30-21-6-5-20(29(33)34)11-19(21)14-28-9-7-26-24(31)15-35-22-12-17-3-1-2-4-18(17)13-23(22)36-16-25(32)27-8-10-28/h1-6,11-13,30H,7-10,14-16H2,(H,26,31)(H,27,32)
InChIKeyZPVIAWXLILGFPE-UHFFFAOYSA-N
XLogP1.96
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274
12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone
CID 139229210
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
4-[(2-hydrazinyl-5-nitrophenyl)methyl]piperazin-2-one
CID 62246881
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
CID 4598478

Frequently Asked Questions

What is the IUPAC name of 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione?
The IUPAC name of 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione (CID 177404429) is 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione.
What is the SMILES notation for 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione?
The canonical SMILES for 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione is O=C1COc2cc3ccccc3cc2OCC(=O)NCCN(Cc2cc([N+](=O)[O-])ccc2O)CCN1.
What is the InChIKey of 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione?
The InChIKey is ZPVIAWXLILGFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7/c30-21-6-5-20(29(33)34)11-19(21)14-28-9-7-26-24(31)15-35-22-12-17-3-1-2-4-18(17)13-23(22)36-16-25(32)27-8-10-28/h1-6,11-13,30H,7-10,14-16H2,(H,26,31)(H,27,32).
What are the key properties of 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione?
8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione has a molecular weight of 494.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione is sourced from PubChem (CID 177404429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).