ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate

C40H40N4O4 — CID 16725857

IUPACethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate
SMILESCCCCN(CCCC)c1ccc2c(c1)oc1c3oc(-c4ccc(C#N)cc4)nc3c3c(c4ccccc4n3CCCC(=O)OCC)c21
InChIInChI=1S/C40H40N4O4/c1-4-7-21-43(22-8-5-2)28-19-20-30-32(24-28)47-38-35(30)34-29-12-9-10-13-31(29)44(23-11-14-33(45)46-6-3)37(34)36-39(38)48-40(42-36)27-17-15-26(25-41)16-18-27/h9-10,12-13,15-20,24H,4-8,11,14,21-23H2,1-3H3
InChIKeyCLOAWDJINICQOL-UHFFFAOYSA-N
MW640.78 g/mol
LogP10.12
Rot. Bonds13

About ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate

ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate (PubChem CID 16725857) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate
PubChem CID16725857
Molecular FormulaC40H40N4O4
Molecular Weight640.78 g/mol
Exact Mass640.30
IUPAC Nameethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate
SMILESCCCCN(CCCC)c1ccc2c(c1)oc1c3oc(-c4ccc(C#N)cc4)nc3c3c(c4ccccc4n3CCCC(=O)OCC)c21
InChIInChI=1S/C40H40N4O4/c1-4-7-21-43(22-8-5-2)28-19-20-30-32(24-28)47-38-35(30)34-29-12-9-10-13-31(29)44(23-11-14-33(45)46-6-3)37(34)36-39(38)48-40(42-36)27-17-15-26(25-41)16-18-27/h9-10,12-13,15-20,24H,4-8,11,14,21-23H2,1-3H3
InChIKeyCLOAWDJINICQOL-UHFFFAOYSA-N
XLogP10.12
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate?
The IUPAC name of ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate (CID 16725857) is ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate.
What is the SMILES notation for ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate?
The canonical SMILES for ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate is CCCCN(CCCC)c1ccc2c(c1)oc1c3oc(-c4ccc(C#N)cc4)nc3c3c(c4ccccc4n3CCCC(=O)OCC)c21.
What is the InChIKey of ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate?
The InChIKey is CLOAWDJINICQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O4/c1-4-7-21-43(22-8-5-2)28-19-20-30-32(24-28)47-38-35(30)34-29-12-9-10-13-31(29)44(23-11-14-33(45)46-6-3)37(34)36-39(38)48-40(42-36)27-17-15-26(25-41)16-18-27/h9-10,12-13,15-20,24H,4-8,11,14,21-23H2,1-3H3.
What are the key properties of ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate?
ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate has a molecular weight of 640.78 g/mol, XLogP of 10.12, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[13-(4-cyanophenyl)-6-(dibutylamino)-9,12-dioxa-14,17-diazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3(8),4,6,10,13,15,18,20,22-decaen-17-yl]butanoate is sourced from PubChem (CID 16725857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).