ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride

C28H39Cl2N5O4 — CID 118952383

About ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride

ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride (PubChem CID 118952383) has the molecular formula C28H39Cl2N5O4 and a molecular weight of 580.56 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride
• PubChem CID: 118952383
• Molecular Formula: C28H39Cl2N5O4
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.24
• IUPAC Name: ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride
• SMILES: CCOC(=O)CC1CN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2)CCN1c1ncnc2c1[C@H](C)C[C@H]2O.Cl
• InChI: InChI=1S/C28H38ClN5O4.ClH/c1-5-38-24(36)13-21-15-33(28(37)22(14-30-17(2)3)19-6-8-20(29)9-7-19)10-11-34(21)27-25-18(4)12-23(35)26(25)31-16-32-27;/h6-9,16-18,21-23,30,35H,5,10-15H2,1-4H3;1H/t18-,21?,22?,23-;/m1./s1
• InChIKey: OKGQSJACQPOVMW-JYNLRLOKSA-N
• XLogP: 3.84
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride (CID 118952383) is ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride is CCOC(=O)CC1CN(C(=O)C(CNC(C)C)c2ccc(Cl)cc2)CCN1c1ncnc2c1[C@H](C)C[C@H]2O.Cl.

What is the InChIKey of ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride?

The InChIKey is OKGQSJACQPOVMW-JYNLRLOKSA-N. The full InChI is InChI=1S/C28H38ClN5O4.ClH/c1-5-38-24(36)13-21-15-33(28(37)22(14-30-17(2)3)19-6-8-20(29)9-7-19)10-11-34(21)27-25-18(4)12-23(35)26(25)31-16-32-27;/h6-9,16-18,21-23,30,35H,5,10-15H2,1-4H3;1H/t18-,21?,22?,23-;/m1./s1.

What are the key properties of ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride?

ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride has a molecular weight of 580.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 118952383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).