2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide

C33H27BrN2O5 — CID 71520851

IUPAC2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide
SMILESO=C(NCCO)c1ccc2c3c(ccc2c1)Oc1ccc2cc(C(=O)NCCO)ccc2c1C3c1ccc(Br)cc1
InChIInChI=1S/C33H27BrN2O5/c34-24-7-1-19(2-8-24)29-30-25-9-3-22(32(39)35-13-15-37)17-20(25)5-11-27(30)41-28-12-6-21-18-23(33(40)36-14-16-38)4-10-26(21)31(28)29/h1-12,17-18,29,37-38H,13-16H2,(H,35,39)(H,36,40)
InChIKeyZBYYTSQGHUONGD-UHFFFAOYSA-N
MW611.49 g/mol
LogP5.49
Rot. Bonds7

About 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide

2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide (PubChem CID 71520851) has the molecular formula C33H27BrN2O5 and a molecular weight of 611.49 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide
PubChem CID71520851
Molecular FormulaC33H27BrN2O5
Molecular Weight611.49 g/mol
Exact Mass610.11
IUPAC Name2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide
SMILESO=C(NCCO)c1ccc2c3c(ccc2c1)Oc1ccc2cc(C(=O)NCCO)ccc2c1C3c1ccc(Br)cc1
InChIInChI=1S/C33H27BrN2O5/c34-24-7-1-19(2-8-24)29-30-25-9-3-22(32(39)35-13-15-37)17-20(25)5-11-27(30)41-28-12-6-21-18-23(33(40)36-14-16-38)4-10-26(21)31(28)29/h1-12,17-18,29,37-38H,13-16H2,(H,35,39)(H,36,40)
InChIKeyZBYYTSQGHUONGD-UHFFFAOYSA-N
XLogP5.49
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide 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 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide?
The IUPAC name of 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide (CID 71520851) is 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide?
The canonical SMILES for 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide is O=C(NCCO)c1ccc2c3c(ccc2c1)Oc1ccc2cc(C(=O)NCCO)ccc2c1C3c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide?
The InChIKey is ZBYYTSQGHUONGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN2O5/c34-24-7-1-19(2-8-24)29-30-25-9-3-22(32(39)35-13-15-37)17-20(25)5-11-27(30)41-28-12-6-21-18-23(33(40)36-14-16-38)4-10-26(21)31(28)29/h1-12,17-18,29,37-38H,13-16H2,(H,35,39)(H,36,40).
What are the key properties of 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide?
2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide has a molecular weight of 611.49 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide is sourced from PubChem (CID 71520851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).