(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane

C44H45Cl2N9O5 — CID 158428127

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane
SMILESC.CC1=C2N=C(c3ccccc3Cl)c3cnc(C4CCOCC4)cc3NC2=NC1.Cc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C22H21ClN4O.C21H20ClN5O4.CH4/c1-13-11-25-22-20(13)27-21(15-4-2-3-5-17(15)23)16-12-24-18(10-19(16)26-22)14-6-8-28-9-7-14;1-12-19(27(29)30)21(26-25-12)24-18-10-17(13-6-8-31-9-7-13)23-11-15(18)20(28)14-4-2-3-5-16(14)22;/h2-5,10,12,14H,6-9,11H2,1H3,(H,25,26);2-5,10-11,13H,6-9H2,1H3,(H2,23,24,25,26);1H4
InChIKeyHBHUHIMWMREMRV-UHFFFAOYSA-N
MW850.81 g/mol
LogP9.76
Rot. Bonds8

About (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane (PubChem CID 158428127) has the molecular formula C44H45Cl2N9O5 and a molecular weight of 850.81 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane
PubChem CID158428127
Molecular FormulaC44H45Cl2N9O5
Molecular Weight850.81 g/mol
Exact Mass849.29
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane
SMILESC.CC1=C2N=C(c3ccccc3Cl)c3cnc(C4CCOCC4)cc3NC2=NC1.Cc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C22H21ClN4O.C21H20ClN5O4.CH4/c1-13-11-25-22-20(13)27-21(15-4-2-3-5-17(15)23)16-12-24-18(10-19(16)26-22)14-6-8-28-9-7-14;1-12-19(27(29)30)21(26-25-12)24-18-10-17(13-6-8-31-9-7-13)23-11-15(18)20(28)14-4-2-3-5-16(14)22;/h2-5,10,12,14H,6-9,11H2,1H3,(H,25,26);2-5,10-11,13H,6-9H2,1H3,(H2,23,24,25,26);1H4
InChIKeyHBHUHIMWMREMRV-UHFFFAOYSA-N
XLogP9.76
TPSA181.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.81
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane (CID 158428127) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane is C.CC1=C2N=C(c3ccccc3Cl)c3cnc(C4CCOCC4)cc3NC2=NC1.Cc1[nH]nc(Nc2cc(C3CCOCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane?
The InChIKey is HBHUHIMWMREMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O.C21H20ClN5O4.CH4/c1-13-11-25-22-20(13)27-21(15-4-2-3-5-17(15)23)16-12-24-18(10-19(16)26-22)14-6-8-28-9-7-14;1-12-19(27(29)30)21(26-25-12)24-18-10-17(13-6-8-31-9-7-13)23-11-15(18)20(28)14-4-2-3-5-16(14)22;/h2-5,10,12,14H,6-9,11H2,1H3,(H,25,26);2-5,10-11,13H,6-9H2,1H3,(H2,23,24,25,26);1H4.
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane has a molecular weight of 850.81 g/mol, XLogP of 9.76, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone;9-(2-chlorophenyl)-6-methyl-13-(oxan-4-yl)-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene;methane is sourced from PubChem (CID 158428127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).