ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

C29H37BrN2O2 — CID 71740449

IUPACethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccc(Br)cc2)c14
InChIInChI=1S/C29H37BrN2O2/c1-5-34-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-31-32(24)20-9-7-19(30)8-10-20/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyCZXLTBILQHWHOF-TZCXJBIQSA-N
MW525.53 g/mol
LogP7.11
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (PubChem CID 71740449) has the molecular formula C29H37BrN2O2 and a molecular weight of 525.53 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
PubChem CID71740449
Molecular FormulaC29H37BrN2O2
Molecular Weight525.53 g/mol
Exact Mass524.20
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccc(Br)cc2)c14
InChIInChI=1S/C29H37BrN2O2/c1-5-34-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-31-32(24)20-9-7-19(30)8-10-20/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyCZXLTBILQHWHOF-TZCXJBIQSA-N
XLogP7.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate (CID 71740449) is ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccc(Br)cc2)c14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
The InChIKey is CZXLTBILQHWHOF-TZCXJBIQSA-N. The full InChI is InChI=1S/C29H37BrN2O2/c1-5-34-25(33)28(4)14-6-13-27(3)22(28)12-16-29-18-26(2,15-11-23(27)29)24-21(29)17-31-32(24)20-9-7-19(30)8-10-20/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3/t22-,23-,26-,27+,28+,29+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S)-15-(4-bromophenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate is sourced from PubChem (CID 71740449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).