(3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde

C29H37Cl2N3O2 — CID 175126836

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde

(3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde (PubChem CID 175126836) has the molecular formula C29H37Cl2N3O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde
• PubChem CID: 175126836
• Molecular Formula: C29H37Cl2N3O2
• Molecular Weight: 530.54 g/mol
• Exact Mass: 529.23
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cn2)N(C(CC)CN2CCOCC2)C1C=O
• InChI: InChI=1S/C29H37Cl2N3O2/c1-4-11-29(3)17-25(21-7-6-8-22(30)16-21)28(26-10-9-23(31)18-32-26)34(27(29)20-35)24(5-2)19-33-12-14-36-15-13-33/h4,6-10,16,18,20,24-25,27-28H,1,5,11-15,17,19H2,2-3H3/t24?,25-,27?,28+,29+/m1/s1
• InChIKey: JBOIPEXWKZQFJV-YMUDRKTQSA-N
• XLogP: 6.18
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde (CID 175126836) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cn2)N(C(CC)CN2CCOCC2)C1C=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde?

The InChIKey is JBOIPEXWKZQFJV-YMUDRKTQSA-N. The full InChI is InChI=1S/C29H37Cl2N3O2/c1-4-11-29(3)17-25(21-7-6-8-22(30)16-21)28(26-10-9-23(31)18-32-26)34(27(29)20-35)24(5-2)19-33-12-14-36-15-13-33/h4,6-10,16,18,20,24-25,27-28H,1,5,11-15,17,19H2,2-3H3/t24?,25-,27?,28+,29+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde has a molecular weight of 530.54 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(5-chloro-2-pyridinyl)-3-methyl-1-(1-morpholin-4-ylbutan-2-yl)-3-prop-2-enylpiperidine-2-carbaldehyde is sourced from PubChem (CID 175126836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).