methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate

C30H18BrNO2 — CID 134436868

IUPACmethyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1ccc2c(ccc3c2c2cccc4c5ccccc5n3c42)c1
InChIInChI=1S/C30H18BrNO2/c1-34-30(33)25-16-19(31)11-13-20(25)17-9-12-21-18(15-17)10-14-27-28(21)24-7-4-6-23-22-5-2-3-8-26(22)32(27)29(23)24/h2-16H,1H3
InChIKeyBTLONKUXHAJKCL-UHFFFAOYSA-N
MW504.38 g/mol
LogP8.21
Rot. Bonds2

About methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate

methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate (PubChem CID 134436868) has the molecular formula C30H18BrNO2 and a molecular weight of 504.38 g/mol. Its IUPAC name is methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate
PubChem CID134436868
Molecular FormulaC30H18BrNO2
Molecular Weight504.38 g/mol
Exact Mass503.05
IUPAC Namemethyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1ccc2c(ccc3c2c2cccc4c5ccccc5n3c42)c1
InChIInChI=1S/C30H18BrNO2/c1-34-30(33)25-16-19(31)11-13-20(25)17-9-12-21-18(15-17)10-14-27-28(21)24-7-4-6-23-22-5-2-3-8-26(22)32(27)29(23)24/h2-16H,1H3
InChIKeyBTLONKUXHAJKCL-UHFFFAOYSA-N
XLogP8.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate with MolForge

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Related Compounds

2-(12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromophenol
CID 134434236
2-(1-azahexacyclo[10.10.1.02,11.03,8.016,23.017,22]tricosa-2(11),3(8),4,6,9,12,14,16(23),17,19,21-undecaen-6-yl)-4-bromophenol
CID 134276195
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
CID 144844652
methyl 3-bromophenanthrene-9-carboxylate
CID 15646920
16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
7-(5-bromo-2-nitrophenyl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 142323826
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
16-(3-phenylphenyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 148871817

Frequently Asked Questions

What is the IUPAC name of methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate?
The IUPAC name of methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate (CID 134436868) is methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate.
What is the SMILES notation for methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate?
The canonical SMILES for methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate is COC(=O)c1cc(Br)ccc1-c1ccc2c(ccc3c2c2cccc4c5ccccc5n3c42)c1.
What is the InChIKey of methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate?
The InChIKey is BTLONKUXHAJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrNO2/c1-34-30(33)25-16-19(31)11-13-20(25)17-9-12-21-18(15-17)10-14-27-28(21)24-7-4-6-23-22-5-2-3-8-26(22)32(27)29(23)24/h2-16H,1H3.
What are the key properties of methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate?
methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate has a molecular weight of 504.38 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate is sourced from PubChem (CID 134436868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).