[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C30H28Cl2N4O3 — CID 170971859

IUPAC[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCOc1cc2c(cc1-c1cccnc1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C30H28Cl2N4O3/c1-30(2)17-39-10-9-35(30)29(37)27-23-7-6-18-11-26(38-3)24(19-5-4-8-33-16-19)15-25(18)28(23)36(34-27)22-13-20(31)12-21(32)14-22/h4-5,8,11-16H,6-7,9-10,17H2,1-3H3
InChIKeyVARNHOTXUVDVBQ-UHFFFAOYSA-N
MW563.49 g/mol
LogP6.27
Rot. Bonds4

About [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 170971859) has the molecular formula C30H28Cl2N4O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID170971859
Molecular FormulaC30H28Cl2N4O3
Molecular Weight563.49 g/mol
Exact Mass562.15
IUPAC Name[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCOc1cc2c(cc1-c1cccnc1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C30H28Cl2N4O3/c1-30(2)17-39-10-9-35(30)29(37)27-23-7-6-18-11-26(38-3)24(19-5-4-8-33-16-19)15-25(18)28(23)36(34-27)22-13-20(31)12-21(32)14-22/h4-5,8,11-16H,6-7,9-10,17H2,1-3H3
InChIKeyVARNHOTXUVDVBQ-UHFFFAOYSA-N
XLogP6.27
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 170971859) is [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is COc1cc2c(cc1-c1cccnc1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CC2.
What is the InChIKey of [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is VARNHOTXUVDVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3/c1-30(2)17-39-10-9-35(30)29(37)27-23-7-6-18-11-26(38-3)24(19-5-4-8-33-16-19)15-25(18)28(23)36(34-27)22-13-20(31)12-21(32)14-22/h4-5,8,11-16H,6-7,9-10,17H2,1-3H3.
What are the key properties of [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 563.49 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 170971859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).