methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

C30H28N4O3 — CID 71681458

IUPACmethyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
SMILESCCCCCn1c2ccc(C(=O)OC)cc2n2c3c(nc12)c1ccccc1c(=O)n3Cc1ccccc1
InChIInChI=1S/C30H28N4O3/c1-3-4-10-17-32-24-16-15-21(29(36)37-2)18-25(24)34-27-26(31-30(32)34)22-13-8-9-14-23(22)28(35)33(27)19-20-11-6-5-7-12-20/h5-9,11-16,18H,3-4,10,17,19H2,1-2H3
InChIKeyQZSGBQZKVWWXDU-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.78
Rot. Bonds7

About methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (PubChem CID 71681458) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
PubChem CID71681458
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Namemethyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
SMILESCCCCCn1c2ccc(C(=O)OC)cc2n2c3c(nc12)c1ccccc1c(=O)n3Cc1ccccc1
InChIInChI=1S/C30H28N4O3/c1-3-4-10-17-32-24-16-15-21(29(36)37-2)18-25(24)34-27-26(31-30(32)34)22-13-8-9-14-23(22)28(35)33(27)19-20-11-6-5-7-12-20/h5-9,11-16,18H,3-4,10,17,19H2,1-2H3
InChIKeyQZSGBQZKVWWXDU-UHFFFAOYSA-N
XLogP5.78
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
The IUPAC name of methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (CID 71681458) is methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.
What is the SMILES notation for methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
The canonical SMILES for methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is CCCCCn1c2ccc(C(=O)OC)cc2n2c3c(nc12)c1ccccc1c(=O)n3Cc1ccccc1.
What is the InChIKey of methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
The InChIKey is QZSGBQZKVWWXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-3-4-10-17-32-24-16-15-21(29(36)37-2)18-25(24)34-27-26(31-30(32)34)22-13-8-9-14-23(22)28(35)33(27)19-20-11-6-5-7-12-20/h5-9,11-16,18H,3-4,10,17,19H2,1-2H3.
What are the key properties of methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?
methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-benzyl-19-oxo-9-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is sourced from PubChem (CID 71681458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).