8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione

C27H41N7O3 — CID 135035061

IUPAC8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione
SMILESCC(C)CC1C(=O)NCCCCCC(=O)NCc2nnnn2CCCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C27H41N7O3/c1-21(2)18-23-27(37)28-16-10-4-8-14-25(35)29-19-24-30-31-32-34(24)17-11-5-9-15-26(36)33(23)20-22-12-6-3-7-13-22/h3,6-7,12-13,21,23H,4-5,8-11,14-20H2,1-2H3,(H,28,37)(H,29,35)
InChIKeySSQQMDYJOBWONM-UHFFFAOYSA-N
MW511.67 g/mol
LogP2.98
Rot. Bonds4

About 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione

8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione (PubChem CID 135035061) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione.

Molecular Properties

Compound Name8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione
PubChem CID135035061
Molecular FormulaC27H41N7O3
Molecular Weight511.67 g/mol
Exact Mass511.33
IUPAC Name8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione
SMILESCC(C)CC1C(=O)NCCCCCC(=O)NCc2nnnn2CCCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C27H41N7O3/c1-21(2)18-23-27(37)28-16-10-4-8-14-25(35)29-19-24-30-31-32-34(24)17-11-5-9-15-26(36)33(23)20-22-12-6-3-7-13-22/h3,6-7,12-13,21,23H,4-5,8-11,14-20H2,1-2H3,(H,28,37)(H,29,35)
InChIKeySSQQMDYJOBWONM-UHFFFAOYSA-N
XLogP2.98
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
The IUPAC name of 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione (CID 135035061) is 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione.
What is the SMILES notation for 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
The canonical SMILES for 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione is CC(C)CC1C(=O)NCCCCCC(=O)NCc2nnnn2CCCCCC(=O)N1Cc1ccccc1.
What is the InChIKey of 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
The InChIKey is SSQQMDYJOBWONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-21(2)18-23-27(37)28-16-10-4-8-14-25(35)29-19-24-30-31-32-34(24)17-11-5-9-15-26(36)33(23)20-22-12-6-3-7-13-22/h3,6-7,12-13,21,23H,4-5,8-11,14-20H2,1-2H3,(H,28,37)(H,29,35).
What are the key properties of 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione?
8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione has a molecular weight of 511.67 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-9-(2-methylpropyl)-1,8,11,18,21,22,23-heptazabicyclo[18.3.0]tricosa-20,22-diene-7,10,17-trione is sourced from PubChem (CID 135035061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).