13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

C39H33BrN2O4 — CID 11331342

IUPAC13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2Cc3c(c4c(c5c3c3cc(Br)ccc3n5CCCO)Cc3ccccc3-4)C2=O)cc1
InChIInChI=1S/C39H33BrN2O4/c1-45-27-13-8-23(9-14-27)37(24-10-15-28(46-2)16-11-24)42-22-32-35-30-21-26(40)12-17-33(30)41(18-5-19-43)38(35)31-20-25-6-3-4-7-29(25)34(31)36(32)39(42)44/h3-4,6-17,21,37,43H,5,18-20,22H2,1-2H3
InChIKeyQDEVDOBIQIMNGJ-UHFFFAOYSA-N
MW673.61 g/mol
LogP8.27
Rot. Bonds8

About 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (PubChem CID 11331342) has the molecular formula C39H33BrN2O4 and a molecular weight of 673.61 g/mol. Its IUPAC name is 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.

Molecular Properties

Compound Name13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
PubChem CID11331342
Molecular FormulaC39H33BrN2O4
Molecular Weight673.61 g/mol
Exact Mass672.16
IUPAC Name13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2Cc3c(c4c(c5c3c3cc(Br)ccc3n5CCCO)Cc3ccccc3-4)C2=O)cc1
InChIInChI=1S/C39H33BrN2O4/c1-45-27-13-8-23(9-14-27)37(24-10-15-28(46-2)16-11-24)42-22-32-35-30-21-26(40)12-17-33(30)41(18-5-19-43)38(35)31-20-25-6-3-4-7-29(25)34(31)36(32)39(42)44/h3-4,6-17,21,37,43H,5,18-20,22H2,1-2H3
InChIKeyQDEVDOBIQIMNGJ-UHFFFAOYSA-N
XLogP8.27
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.61
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
The IUPAC name of 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (CID 11331342) is 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.
What is the SMILES notation for 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
The canonical SMILES for 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is COc1ccc(C(c2ccc(OC)cc2)N2Cc3c(c4c(c5c3c3cc(Br)ccc3n5CCCO)Cc3ccccc3-4)C2=O)cc1.
What is the InChIKey of 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
The InChIKey is QDEVDOBIQIMNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BrN2O4/c1-45-27-13-8-23(9-14-27)37(24-10-15-28(46-2)16-11-24)42-22-32-35-30-21-26(40)12-17-33(30)41(18-5-19-43)38(35)31-20-25-6-3-4-7-29(25)34(31)36(32)39(42)44/h3-4,6-17,21,37,43H,5,18-20,22H2,1-2H3.
What are the key properties of 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one has a molecular weight of 673.61 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[bis(4-methoxyphenyl)methyl]-7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is sourced from PubChem (CID 11331342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).