12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C25H25N5O6 — CID 155655958

IUPAC12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1
InChIInChI=1S/C25H25N5O6/c1-34-18-7-5-17(6-8-18)28-24-20(30(32)33)13-26-29(24)21-15-27(11-10-19(21)25(28)31)14-16-4-9-22(35-2)23(12-16)36-3/h4-9,12-13H,10-11,14-15H2,1-3H3
InChIKeyKXDCCNRSRQOIEK-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.98
Rot. Bonds7

About 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155655958) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155655958
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1
InChIInChI=1S/C25H25N5O6/c1-34-18-7-5-17(6-8-18)28-24-20(30(32)33)13-26-29(24)21-15-27(11-10-19(21)25(28)31)14-16-4-9-22(35-2)23(12-16)36-3/h4-9,12-13H,10-11,14-15H2,1-3H3
InChIKeyKXDCCNRSRQOIEK-UHFFFAOYSA-N
XLogP2.98
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 155655997
4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 164782907
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930089
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
2-tert-butyl-6-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930080
[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone
CID 91012791
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
2-ethyl-11-[(4-methoxyphenyl)methyl]-8-oxo-N-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53089270
N-(4-methoxyphenyl)-11-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53089220

Frequently Asked Questions

What is the IUPAC name of 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155655958) is 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1.
What is the InChIKey of 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is KXDCCNRSRQOIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-34-18-7-5-17(6-8-18)28-24-20(30(32)33)13-26-29(24)21-15-27(11-10-19(21)25(28)31)14-16-4-9-22(35-2)23(12-16)36-3/h4-9,12-13H,10-11,14-15H2,1-3H3.
What are the key properties of 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 491.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 155655958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).