5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide

C29H35N5O4 — CID 170971986

IUPAC5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
SMILESCCCCn1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3cncc(C(N)=O)c3)c(OC)cc1CC2
InChIInChI=1S/C29H35N5O4/c1-5-6-9-34-26-21(25(32-34)28(36)33-10-11-38-17-29(33,2)3)8-7-18-13-24(37-4)22(14-23(18)26)19-12-20(27(30)35)16-31-15-19/h12-16H,5-11,17H2,1-4H3,(H2,30,35)
InChIKeyYOVMFRFPZMUBLS-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.87
Rot. Bonds7

About 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide

5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170971986) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
PubChem CID170971986
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
SMILESCCCCn1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3cncc(C(N)=O)c3)c(OC)cc1CC2
InChIInChI=1S/C29H35N5O4/c1-5-6-9-34-26-21(25(32-34)28(36)33-10-11-38-17-29(33,2)3)8-7-18-13-24(37-4)22(14-23(18)26)19-12-20(27(30)35)16-31-15-19/h12-16H,5-11,17H2,1-4H3,(H2,30,35)
InChIKeyYOVMFRFPZMUBLS-UHFFFAOYSA-N
XLogP3.87
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170971986) is 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is CCCCn1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3cncc(C(N)=O)c3)c(OC)cc1CC2.
What is the InChIKey of 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The InChIKey is YOVMFRFPZMUBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-5-6-9-34-26-21(25(32-34)28(36)33-10-11-38-17-29(33,2)3)8-7-18-13-24(37-4)22(14-23(18)26)19-12-20(27(30)35)16-31-15-19/h12-16H,5-11,17H2,1-4H3,(H2,30,35).
What are the key properties of 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170971986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).