(3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C25H35ClN4O5 — CID 58726188

About (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726188) has the molecular formula C25H35ClN4O5 and a molecular weight of 507.03 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726188
• Molecular Formula: C25H35ClN4O5
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.23
• IUPAC Name: (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C25H35ClN4O5/c1-3-25(2)24(35)28-19(15-16-9-11-17(26)12-10-16)23(34)30-13-6-8-20(30)22(33)27-18(21(32)29-25)7-4-5-14-31/h9-12,18-20,31H,3-8,13-15H2,1-2H3,(H,27,33)(H,28,35)(H,29,32)/t18-,19-,20+,25-/m0/s1
• InChIKey: ZTVBWDLIJLBUQD-KSYXXAMZSA-N
• XLogP: 1.30
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726188) is (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is ZTVBWDLIJLBUQD-KSYXXAMZSA-N. The full InChI is InChI=1S/C25H35ClN4O5/c1-3-25(2)24(35)28-19(15-16-9-11-17(26)12-10-16)23(34)30-13-6-8-20(30)22(33)27-18(21(32)29-25)7-4-5-14-31/h9-12,18-20,31H,3-8,13-15H2,1-2H3,(H,27,33)(H,28,35)(H,29,32)/t18-,19-,20+,25-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 507.03 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-3-[(4-chlorophenyl)methyl]-6-ethyl-9-(4-hydroxybutyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).