4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid

C32H43ClN8O3 — CID 139396748

About 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid

4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 139396748) has the molecular formula C32H43ClN8O3 and a molecular weight of 623.20 g/mol. Its IUPAC name is 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 139396748
• Molecular Formula: C32H43ClN8O3
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.31
• IUPAC Name: 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1[C@@H]1Cc2nc(N3CC(N(C)C)C3)nc(N3CCN(C(=O)O)CC3)c2C[C@H]1C
• InChI: InChI=1S/C32H43ClN8O3/c1-19-13-23-26(14-22(19)29-20(2)25(33)15-27-24(29)16-34-41(27)28-7-5-6-12-44-28)35-31(40-17-21(18-40)37(3)4)36-30(23)38-8-10-39(11-9-38)32(42)43/h15-16,19,21-22,28H,5-14,17-18H2,1-4H3,(H,42,43)/t19-,22-,28?/m1/s1
• InChIKey: YKRWAIBGCHLFCR-KLRKLJIASA-N
• XLogP: 4.56
• TPSA: 103.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid (CID 139396748) is 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid is Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1[C@@H]1Cc2nc(N3CC(N(C)C)C3)nc(N3CCN(C(=O)O)CC3)c2C[C@H]1C.

What is the InChIKey of 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is YKRWAIBGCHLFCR-KLRKLJIASA-N. The full InChI is InChI=1S/C32H43ClN8O3/c1-19-13-23-26(14-22(19)29-20(2)25(33)15-27-24(29)16-34-41(27)28-7-5-6-12-44-28)35-31(40-17-21(18-40)37(3)4)36-30(23)38-8-10-39(11-9-38)32(42)43/h15-16,19,21-22,28H,5-14,17-18H2,1-4H3,(H,42,43)/t19-,22-,28?/m1/s1.

What are the key properties of 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid?

4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 623.20 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139396748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).