(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one

C24H29Cl2N5O — CID 129153800

About (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one

(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one (PubChem CID 129153800) has the molecular formula C24H29Cl2N5O and a molecular weight of 474.44 g/mol. Its IUPAC name is (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one
• PubChem CID: 129153800
• Molecular Formula: C24H29Cl2N5O
• Molecular Weight: 474.44 g/mol
• Exact Mass: 473.17
• IUPAC Name: (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one
• SMILES: C=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(Cc2nn[nH]n2)C(=O)N1C(C)C
• InChI: InChI=1S/C24H29Cl2N5O/c1-6-18(25)11-10-16(4)22-20(17-8-7-9-19(26)12-17)13-24(5,14-21-27-29-30-28-21)23(32)31(22)15(2)3/h6-12,15,20,22H,4,13-14H2,1-3,5H3,(H,27,28,29,30)/b11-10-,18-6+/t20-,22-,24-/m1/s1
• InChIKey: HTGHKLMGEOEZDO-GMQVXWHHSA-N
• XLogP: 5.45
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one?

The IUPAC name of (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one (CID 129153800) is (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one.

What is the SMILES notation for (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one?

The canonical SMILES for (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one is C=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(Cc2nn[nH]n2)C(=O)N1C(C)C.

What is the InChIKey of (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one?

The InChIKey is HTGHKLMGEOEZDO-GMQVXWHHSA-N. The full InChI is InChI=1S/C24H29Cl2N5O/c1-6-18(25)11-10-16(4)22-20(17-8-7-9-19(26)12-17)13-24(5,14-21-27-29-30-28-21)23(32)31(22)15(2)3/h6-12,15,20,22H,4,13-14H2,1-3,5H3,(H,27,28,29,30)/b11-10-,18-6+/t20-,22-,24-/m1/s1.

What are the key properties of (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one?

(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one has a molecular weight of 474.44 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one is sourced from PubChem (CID 129153800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).