2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

C28H39ClN6O2 — CID 90358513

About 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (PubChem CID 90358513) has the molecular formula C28H39ClN6O2 and a molecular weight of 527.11 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• PubChem CID: 90358513
• Molecular Formula: C28H39ClN6O2
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(C(C=O)c4ccc(Cl)cc4)N4CCC(N(C)C)CC4)CC3)c21
• InChI: InChI=1S/C28H39ClN6O2/c1-19-16-24(37)26-25(19)27(31-18-30-26)33-12-14-35(15-13-33)28(34-10-8-22(9-11-34)32(2)3)23(17-36)20-4-6-21(29)7-5-20/h4-7,17-19,22-24,28,37H,8-16H2,1-3H3/t19-,23?,24-,28?/m1/s1
• InChIKey: TZVWLZJCUZYZFQ-NNZYMACGSA-N
• XLogP: 3.13
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The IUPAC name of 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (CID 90358513) is 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

What is the SMILES notation for 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The canonical SMILES for 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(C(C=O)c4ccc(Cl)cc4)N4CCC(N(C)C)CC4)CC3)c21.

What is the InChIKey of 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The InChIKey is TZVWLZJCUZYZFQ-NNZYMACGSA-N. The full InChI is InChI=1S/C28H39ClN6O2/c1-19-16-24(37)26-25(19)27(31-18-30-26)33-12-14-35(15-13-33)28(34-10-8-22(9-11-34)32(2)3)23(17-36)20-4-6-21(29)7-5-20/h4-7,17-19,22-24,28,37H,8-16H2,1-3H3/t19-,23?,24-,28?/m1/s1.

What are the key properties of 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal has a molecular weight of 527.11 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 90358513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).