11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide

C35H23N7O3 — CID 46205388

IUPAC11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1cnc1c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c(Nc3ccccc3)nn12
InChIInChI=1S/C35H23N7O3/c1-20-28-19-36-33-29(34(45)38-22-16-17-26-27(18-22)31(44)25-15-9-8-14-24(25)30(26)43)32(37-21-10-4-2-5-11-21)40-42(33)35(28)41(39-20)23-12-6-3-7-13-23/h2-19H,1H3,(H,37,40)(H,38,45)
InChIKeyMHCXMCQOEGVFTG-UHFFFAOYSA-N
MW589.62 g/mol
LogP6.15
Rot. Bonds5

About 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide

11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide (PubChem CID 46205388) has the molecular formula C35H23N7O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide.

Molecular Properties

Compound Name11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide
PubChem CID46205388
Molecular FormulaC35H23N7O3
Molecular Weight589.62 g/mol
Exact Mass589.19
IUPAC Name11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1cnc1c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c(Nc3ccccc3)nn12
InChIInChI=1S/C35H23N7O3/c1-20-28-19-36-33-29(34(45)38-22-16-17-26-27(18-22)31(44)25-15-9-8-14-24(25)30(26)43)32(37-21-10-4-2-5-11-21)40-42(33)35(28)41(39-20)23-12-6-3-7-13-23/h2-19H,1H3,(H,37,40)(H,38,45)
InChIKeyMHCXMCQOEGVFTG-UHFFFAOYSA-N
XLogP6.15
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide?
The IUPAC name of 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide (CID 46205388) is 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide.
What is the SMILES notation for 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide?
The canonical SMILES for 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide is Cc1nn(-c2ccccc2)c2c1cnc1c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c(Nc3ccccc3)nn12.
What is the InChIKey of 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide?
The InChIKey is MHCXMCQOEGVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N7O3/c1-20-28-19-36-33-29(34(45)38-22-16-17-26-27(18-22)31(44)25-15-9-8-14-24(25)30(26)43)32(37-21-10-4-2-5-11-21)40-42(33)35(28)41(39-20)23-12-6-3-7-13-23/h2-19H,1H3,(H,37,40)(H,38,45).
What are the key properties of 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide?
11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide is sourced from PubChem (CID 46205388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).