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

C30H30N6O4 — CID 170972044

IUPAC5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccncc1)CC2
InChIInChI=1S/C30H30N6O4/c1-30(2)17-40-11-10-35(30)29(38)26-22-5-4-18-13-25(39-3)23(19-12-20(28(31)37)16-33-15-19)14-24(18)27(22)36(34-26)21-6-8-32-9-7-21/h6-9,12-16H,4-5,10-11,17H2,1-3H3,(H2,31,37)
InChIKeyZOLCPKLVXGKRQJ-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.45
Rot. Bonds5

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

5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972044) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
PubChem CID170972044
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccncc1)CC2
InChIInChI=1S/C30H30N6O4/c1-30(2)17-40-11-10-35(30)29(38)26-22-5-4-18-13-25(39-3)23(19-12-20(28(31)37)16-33-15-19)14-24(18)27(22)36(34-26)21-6-8-32-9-7-21/h6-9,12-16H,4-5,10-11,17H2,1-3H3,(H2,31,37)
InChIKeyZOLCPKLVXGKRQJ-UHFFFAOYSA-N
XLogP3.45
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972044) is 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccncc1)CC2.
What is the InChIKey of 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
The InChIKey is ZOLCPKLVXGKRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-30(2)17-40-11-10-35(30)29(38)26-22-5-4-18-13-25(39-3)23(19-12-20(28(31)37)16-33-15-19)14-24(18)27(22)36(34-26)21-6-8-32-9-7-21/h6-9,12-16H,4-5,10-11,17H2,1-3H3,(H2,31,37).
What are the key properties of 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?
5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-pyridin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).