(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C24H17N7O3 — CID 2425493

IUPAC(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccccn1)N1C(=N2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H17N7O3/c1-14-20-21(18-7-4-5-13-25-18)29-19-8-3-2-6-17(19)26-24(32)23(29)27-22(20)30(28-14)15-9-11-16(12-10-15)31(33)34/h2-13,21H,1H3,(H,26,32)/t21-/m1/s1
InChIKeyQOGMFFZUNDOEFR-OAQYLSRUSA-N
MW451.45 g/mol
LogP4.08
Rot. Bonds3

About (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 2425493) has the molecular formula C24H17N7O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

Compound Name(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
PubChem CID2425493
Molecular FormulaC24H17N7O3
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC Name(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccccn1)N1C(=N2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H17N7O3/c1-14-20-21(18-7-4-5-13-25-18)29-19-8-3-2-6-17(19)26-24(32)23(29)27-22(20)30(28-14)15-9-11-16(12-10-15)31(33)34/h2-13,21H,1H3,(H,26,32)/t21-/m1/s1
InChIKeyQOGMFFZUNDOEFR-OAQYLSRUSA-N
XLogP4.08
TPSA118.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The IUPAC name of (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 2425493) is (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.
What is the SMILES notation for (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The canonical SMILES for (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccccn1)N1C(=N2)C(=O)Nc2ccccc21.
What is the InChIKey of (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The InChIKey is QOGMFFZUNDOEFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H17N7O3/c1-14-20-21(18-7-4-5-13-25-18)29-19-8-3-2-6-17(19)26-24(32)23(29)27-22(20)30(28-14)15-9-11-16(12-10-15)31(33)34/h2-13,21H,1H3,(H,26,32)/t21-/m1/s1.
What are the key properties of (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 451.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 2425493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).