methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C30H32N6O4 — CID 67271984

About methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 67271984) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• PubChem CID: 67271984
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• SMILES: COC(=O)C1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Oc4cccnc4)c3)ccc2CN1
• InChI: InChI=1S/C30H32N6O4/c1-30(2,3)26-16-27(34-29(38)33-21-7-5-8-23(15-21)40-24-9-6-12-31-18-24)36(35-26)22-11-10-19-17-32-25(28(37)39-4)14-20(19)13-22/h5-13,15-16,18,25,32H,14,17H2,1-4H3,(H2,33,34,38)
• InChIKey: QVWLOGNHSOGSPG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

The IUPAC name of methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 67271984) is methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

What is the SMILES notation for methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

The canonical SMILES for methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)C1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Oc4cccnc4)c3)ccc2CN1.

What is the InChIKey of methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

The InChIKey is QVWLOGNHSOGSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(2,3)26-16-27(34-29(38)33-21-7-5-8-23(15-21)40-24-9-6-12-31-18-24)36(35-26)22-11-10-19-17-32-25(28(37)39-4)14-20(19)13-22/h5-13,15-16,18,25,32H,14,17H2,1-4H3,(H2,33,34,38).

What are the key properties of methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?

methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-tert-butyl-5-[(3-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 67271984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).