methyl 4-[5-(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-13-yl]benzoate

C35H33N3O4 — CID 102047064

IUPACmethyl 4-[5-(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-13-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2oc3c4oc(-c5ccc(C(=O)OC)cc5)nc4c4[nH]c5ccccc5c4c3c2c1
InChIInChI=1S/C35H33N3O4/c1-4-6-18-38(19-7-5-2)23-16-17-27-25(20-23)29-28-24-10-8-9-11-26(24)36-30(28)31-33(32(29)41-27)42-34(37-31)21-12-14-22(15-13-21)35(39)40-3/h8-17,20,36H,4-7,18-19H2,1-3H3
InChIKeyKXBPAIOVBMDSQV-UHFFFAOYSA-N
MW559.67 g/mol
LogP9.22
Rot. Bonds9

About methyl 4-[5-(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-13-yl]benzoate

methyl 4-[5-(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-13-yl]benzoate (PubChem CID 102047064) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl 4-[5-(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-13-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(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-13-yl]benzoate
PubChem CID102047064
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Namemethyl 4-[5-(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-13-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2oc3c4oc(-c5ccc(C(=O)OC)cc5)nc4c4[nH]c5ccccc5c4c3c2c1
InChIInChI=1S/C35H33N3O4/c1-4-6-18-38(19-7-5-2)23-16-17-27-25(20-23)29-28-24-10-8-9-11-26(24)36-30(28)31-33(32(29)41-27)42-34(37-31)21-12-14-22(15-13-21)35(39)40-3/h8-17,20,36H,4-7,18-19H2,1-3H3
InChIKeyKXBPAIOVBMDSQV-UHFFFAOYSA-N
XLogP9.22
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(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-13-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(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-13-yl]benzoate?
The IUPAC name of methyl 4-[5-(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-13-yl]benzoate (CID 102047064) is methyl 4-[5-(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-13-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(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-13-yl]benzoate?
The canonical SMILES for methyl 4-[5-(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-13-yl]benzoate is CCCCN(CCCC)c1ccc2oc3c4oc(-c5ccc(C(=O)OC)cc5)nc4c4[nH]c5ccccc5c4c3c2c1.
What is the InChIKey of methyl 4-[5-(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-13-yl]benzoate?
The InChIKey is KXBPAIOVBMDSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-4-6-18-38(19-7-5-2)23-16-17-27-25(20-23)29-28-24-10-8-9-11-26(24)36-30(28)31-33(32(29)41-27)42-34(37-31)21-12-14-22(15-13-21)35(39)40-3/h8-17,20,36H,4-7,18-19H2,1-3H3.
What are the key properties of methyl 4-[5-(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-13-yl]benzoate?
methyl 4-[5-(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-13-yl]benzoate has a molecular weight of 559.67 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(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-13-yl]benzoate is sourced from PubChem (CID 102047064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).