N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide

C30H33N7O3 — CID 69295501

About N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide

N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide (PubChem CID 69295501) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide
• PubChem CID: 69295501
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4c(c3)CN(C)CC4)cc2)ccn1
• InChI: InChI=1S/C30H33N7O3/c1-19(2)27-17-29(37(35-27)24-8-5-21-12-14-36(4)18-22(21)15-24)34-30(39)33-23-6-9-25(10-7-23)40-26-11-13-31-28(16-26)32-20(3)38/h5-11,13,15-17,19H,12,14,18H2,1-4H3,(H,31,32,38)(H2,33,34,39)
• InChIKey: OWIAKGFYEAJDJP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide (CID 69295501) is N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4c(c3)CN(C)CC4)cc2)ccn1.

What is the InChIKey of N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide?

The InChIKey is OWIAKGFYEAJDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19(2)27-17-29(37(35-27)24-8-5-21-12-14-36(4)18-22(21)15-24)34-30(39)33-23-6-9-25(10-7-23)40-26-11-13-31-28(16-26)32-20(3)38/h5-11,13,15-17,19H,12,14,18H2,1-4H3,(H,31,32,38)(H2,33,34,39).

What are the key properties of N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide?

N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide has a molecular weight of 539.64 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 69295501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).