4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide

C32H31N3O2 — CID 142932657

IUPAC4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c(NC(=O)c4ccc(C#N)cc4)ccc-2c13
InChIInChI=1S/C32H31N3O2/c1-3-5-18-35(19-6-4-2)24-14-15-25-26-16-17-28(34-32(36)23-12-10-22(21-33)11-13-23)27-8-7-9-29(31(26)27)37-30(25)20-24/h7-17,20H,3-6,18-19H2,1-2H3,(H,34,36)
InChIKeySCDUYCBMIVWZPQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP8.14
Rot. Bonds9

About 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide

4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide (PubChem CID 142932657) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide
PubChem CID142932657
Molecular FormulaC32H31N3O2
Molecular Weight489.62 g/mol
Exact Mass489.24
IUPAC Name4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c(NC(=O)c4ccc(C#N)cc4)ccc-2c13
InChIInChI=1S/C32H31N3O2/c1-3-5-18-35(19-6-4-2)24-14-15-25-26-16-17-28(34-32(36)23-12-10-22(21-33)11-13-23)27-8-7-9-29(31(26)27)37-30(25)20-24/h7-17,20H,3-6,18-19H2,1-2H3,(H,34,36)
InChIKeySCDUYCBMIVWZPQ-UHFFFAOYSA-N
XLogP8.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide with MolForge

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Related Compounds

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CID 132550418
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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide (CID 142932657) is 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide is CCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c(NC(=O)c4ccc(C#N)cc4)ccc-2c13.
What is the InChIKey of 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide?
The InChIKey is SCDUYCBMIVWZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-3-5-18-35(19-6-4-2)24-14-15-25-26-16-17-28(34-32(36)23-12-10-22(21-33)11-13-23)27-8-7-9-29(31(26)27)37-30(25)20-24/h7-17,20H,3-6,18-19H2,1-2H3,(H,34,36).
What are the key properties of 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide?
4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide has a molecular weight of 489.62 g/mol, XLogP of 8.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-(dibutylamino)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]benzamide is sourced from PubChem (CID 142932657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).