(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene

C47H53Cl2N13O3 — CID 158826375

IUPAC(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
SMILESCCN1CCN(Cc2cc(Nc3n[nH]c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1.CCN1CCN(Cc2cc3c(cn2)C(c2ccccc2Cl)=NC2=C(C)CN=C2N3)CC1
InChIInChI=1S/C24H27ClN6.C23H26ClN7O3/c1-3-30-8-10-31(11-9-30)15-17-12-21-19(14-26-17)23(18-6-4-5-7-20(18)25)29-22-16(2)13-27-24(22)28-21;1-3-29-8-10-30(11-9-29)14-16-12-20(26-23-21(31(33)34)15(2)27-28-23)18(13-25-16)22(32)17-6-4-5-7-19(17)24/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H,27,28);4-7,12-13H,3,8-11,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyIWMVQQUPNHGSRX-UHFFFAOYSA-N
MW918.94 g/mol
LogP7.61
Rot. Bonds12

About (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene

(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene (PubChem CID 158826375) has the molecular formula C47H53Cl2N13O3 and a molecular weight of 918.94 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
PubChem CID158826375
Molecular FormulaC47H53Cl2N13O3
Molecular Weight918.94 g/mol
Exact Mass917.38
IUPAC Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
SMILESCCN1CCN(Cc2cc(Nc3n[nH]c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1.CCN1CCN(Cc2cc3c(cn2)C(c2ccccc2Cl)=NC2=C(C)CN=C2N3)CC1
InChIInChI=1S/C24H27ClN6.C23H26ClN7O3/c1-3-30-8-10-31(11-9-30)15-17-12-21-19(14-26-17)23(18-6-4-5-7-20(18)25)29-22-16(2)13-27-24(22)28-21;1-3-29-8-10-30(11-9-29)14-16-12-20(26-23-21(31(33)34)15(2)27-28-23)18(13-25-16)22(32)17-6-4-5-7-19(17)24/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H,27,28);4-7,12-13H,3,8-11,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyIWMVQQUPNHGSRX-UHFFFAOYSA-N
XLogP7.61
TPSA176.41 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.94
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The IUPAC name of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene (CID 158826375) is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene.
What is the SMILES notation for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The canonical SMILES for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene is CCN1CCN(Cc2cc(Nc3n[nH]c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1.CCN1CCN(Cc2cc3c(cn2)C(c2ccccc2Cl)=NC2=C(C)CN=C2N3)CC1.
What is the InChIKey of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The InChIKey is IWMVQQUPNHGSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6.C23H26ClN7O3/c1-3-30-8-10-31(11-9-30)15-17-12-21-19(14-26-17)23(18-6-4-5-7-20(18)25)29-22-16(2)13-27-24(22)28-21;1-3-29-8-10-30(11-9-29)14-16-12-20(26-23-21(31(33)34)15(2)27-28-23)18(13-25-16)22(32)17-6-4-5-7-19(17)24/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H,27,28);4-7,12-13H,3,8-11,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene has a molecular weight of 918.94 g/mol, XLogP of 7.61, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone;9-(2-chlorophenyl)-13-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2,4,8,12-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene is sourced from PubChem (CID 158826375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).