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

C24H27Cl2N5O — CID 167215927

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

(3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one (PubChem CID 167215927) has the molecular formula C24H27Cl2N5O and a molecular weight of 472.42 g/mol. Its IUPAC name is (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one
• PubChem CID: 167215927
• Molecular Formula: C24H27Cl2N5O
• Molecular Weight: 472.42 g/mol
• Exact Mass: 471.16
• IUPAC Name: (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-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@@H](Cc2nn[nH]n2)C(=O)N1CC1CC1
• InChI: InChI=1S/C24H27Cl2N5O/c1-3-19(25)10-7-15(2)23-21(17-5-4-6-20(26)11-17)12-18(13-22-27-29-30-28-22)24(32)31(23)14-16-8-9-16/h3-7,10-11,16,18,21,23H,2,8-9,12-14H2,1H3,(H,27,28,29,30)/b10-7-,19-3+/t18-,21+,23+/m0/s1
• InChIKey: HAGXPXHRUVFUHW-KBTUTUMMSA-N
• XLogP: 5.06
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	5.06
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 (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one?

The IUPAC name of (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one (CID 167215927) is (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one.

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

The canonical SMILES for (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-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@@H](Cc2nn[nH]n2)C(=O)N1CC1CC1.

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

The InChIKey is HAGXPXHRUVFUHW-KBTUTUMMSA-N. The full InChI is InChI=1S/C24H27Cl2N5O/c1-3-19(25)10-7-15(2)23-21(17-5-4-6-20(26)11-17)12-18(13-22-27-29-30-28-22)24(32)31(23)14-16-8-9-16/h3-7,10-11,16,18,21,23H,2,8-9,12-14H2,1H3,(H,27,28,29,30)/b10-7-,19-3+/t18-,21+,23+/m0/s1.

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

(3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one has a molecular weight of 472.42 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-1-(cyclopropylmethyl)-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one is sourced from PubChem (CID 167215927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).