7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

C29H24N2O4 — CID 72698189

IUPAC7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESCOc1ccc2c(c1)CCc1c-2nc2c(c1-c1cccc([N+](=O)[O-])c1)CCc1cc(OC)ccc1-2
InChIInChI=1S/C29H24N2O4/c1-34-21-8-12-23-17(15-21)6-10-25-27(19-4-3-5-20(14-19)31(32)33)26-11-7-18-16-22(35-2)9-13-24(18)29(26)30-28(23)25/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3
InChIKeyKDEKYYINPWJPHA-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.21
Rot. Bonds4

About 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (PubChem CID 72698189) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.

Molecular Properties

Compound Name7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
PubChem CID72698189
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESCOc1ccc2c(c1)CCc1c-2nc2c(c1-c1cccc([N+](=O)[O-])c1)CCc1cc(OC)ccc1-2
InChIInChI=1S/C29H24N2O4/c1-34-21-8-12-23-17(15-21)6-10-25-27(19-4-3-5-20(14-19)31(32)33)26-11-7-18-16-22(35-2)9-13-24(18)29(26)30-28(23)25/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3
InChIKeyKDEKYYINPWJPHA-UHFFFAOYSA-N
XLogP6.21
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene with MolForge

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Related Compounds

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CID 46343914
4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 156788594
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide
CID 156788599
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 27017806
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687

Frequently Asked Questions

What is the IUPAC name of 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The IUPAC name of 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (CID 72698189) is 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.
What is the SMILES notation for 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The canonical SMILES for 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is COc1ccc2c(c1)CCc1c-2nc2c(c1-c1cccc([N+](=O)[O-])c1)CCc1cc(OC)ccc1-2.
What is the InChIKey of 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The InChIKey is KDEKYYINPWJPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-34-21-8-12-23-17(15-21)6-10-25-27(19-4-3-5-20(14-19)31(32)33)26-11-7-18-16-22(35-2)9-13-24(18)29(26)30-28(23)25/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3.
What are the key properties of 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene has a molecular weight of 464.52 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is sourced from PubChem (CID 72698189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).