5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide

C30H26Cl2N6O3 — CID 170972100

IUPAC5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
SMILESCC1(C)C(=O)NCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1ccc(-c3cncc(C(N)=O)c3)cc1-2
InChIInChI=1S/C30H26Cl2N6O3/c1-30(2)29(41)35-7-8-37(30)28(40)25-23-6-5-16-3-4-17(18-9-19(27(33)39)15-34-14-18)10-24(16)26(23)38(36-25)22-12-20(31)11-21(32)13-22/h3-4,9-15H,5-8H2,1-2H3,(H2,33,39)(H,35,41)
InChIKeyIGQOWRRENAXWJX-UHFFFAOYSA-N
MW589.48 g/mol
LogP4.46
Rot. Bonds4

About 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide

5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972100) has the molecular formula C30H26Cl2N6O3 and a molecular weight of 589.48 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
PubChem CID170972100
Molecular FormulaC30H26Cl2N6O3
Molecular Weight589.48 g/mol
Exact Mass588.14
IUPAC Name5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
SMILESCC1(C)C(=O)NCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1ccc(-c3cncc(C(N)=O)c3)cc1-2
InChIInChI=1S/C30H26Cl2N6O3/c1-30(2)29(41)35-7-8-37(30)28(40)25-23-6-5-16-3-4-17(18-9-19(27(33)39)15-34-14-18)10-24(16)26(23)38(36-25)22-12-20(31)11-21(32)13-22/h3-4,9-15H,5-8H2,1-2H3,(H2,33,39)(H,35,41)
InChIKeyIGQOWRRENAXWJX-UHFFFAOYSA-N
XLogP4.46
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972100) is 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is CC1(C)C(=O)NCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1ccc(-c3cncc(C(N)=O)c3)cc1-2.
What is the InChIKey of 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The InChIKey is IGQOWRRENAXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O3/c1-30(2)29(41)35-7-8-37(30)28(40)25-23-6-5-16-3-4-17(18-9-19(27(33)39)15-34-14-18)10-24(16)26(23)38(36-25)22-12-20(31)11-21(32)13-22/h3-4,9-15H,5-8H2,1-2H3,(H2,33,39)(H,35,41).
What are the key properties of 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 589.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).