(20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate

C26H18N2O2 — CID 155812113

IUPAC(20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate
SMILESCn1c2ccccc2c2c(OC(=O)c3ccccc3)c3c(nc21)-c1ccccc1C3
InChIInChI=1S/C26H18N2O2/c1-28-21-14-8-7-13-19(21)22-24(30-26(29)16-9-3-2-4-10-16)20-15-17-11-5-6-12-18(17)23(20)27-25(22)28/h2-14H,15H2,1H3
InChIKeyUCHGRHCQXPWOQE-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.52
Rot. Bonds2

About (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate

(20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate (PubChem CID 155812113) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate.

Molecular Properties

Compound Name(20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate
PubChem CID155812113
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name(20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate
SMILESCn1c2ccccc2c2c(OC(=O)c3ccccc3)c3c(nc21)-c1ccccc1C3
InChIInChI=1S/C26H18N2O2/c1-28-21-14-8-7-13-19(21)22-24(30-26(29)16-9-3-2-4-10-16)20-15-17-11-5-6-12-18(17)23(20)27-25(22)28/h2-14H,15H2,1H3
InChIKeyUCHGRHCQXPWOQE-UHFFFAOYSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate?
The IUPAC name of (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate (CID 155812113) is (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate.
What is the SMILES notation for (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate?
The canonical SMILES for (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate is Cn1c2ccccc2c2c(OC(=O)c3ccccc3)c3c(nc21)-c1ccccc1C3.
What is the InChIKey of (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate?
The InChIKey is UCHGRHCQXPWOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c1-28-21-14-8-7-13-19(21)22-24(30-26(29)16-9-3-2-4-10-16)20-15-17-11-5-6-12-18(17)23(20)27-25(22)28/h2-14H,15H2,1H3.
What are the key properties of (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate?
(20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate has a molecular weight of 390.44 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (20-methyl-2,20-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-12-yl) benzoate is sourced from PubChem (CID 155812113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).