methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate

C24H31BrN2O5 — CID 163613422

IUPACmethyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1C[C@@H]2N(CC[C@@]34OCCO[C@@]23Nc2cc(Br)cc(OC)c24)C[C@H]1CC
InChIInChI=1S/C24H31BrN2O5/c1-5-15-13-27-7-6-23-21-18(10-16(25)11-19(21)29-3)26-24(23,32-9-8-31-23)20(27)12-17(15)14(2)22(28)30-4/h10-11,15,17,20,26H,2,5-9,12-13H2,1,3-4H3/t15-,17-,20+,23+,24+/m1/s1
InChIKeyHHXHGDXTIYKHGM-MPXUFVAFSA-N
MW507.43 g/mol
LogP3.67
Rot. Bonds4

About methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate

methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate (PubChem CID 163613422) has the molecular formula C24H31BrN2O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate
PubChem CID163613422
Molecular FormulaC24H31BrN2O5
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Namemethyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1C[C@@H]2N(CC[C@@]34OCCO[C@@]23Nc2cc(Br)cc(OC)c24)C[C@H]1CC
InChIInChI=1S/C24H31BrN2O5/c1-5-15-13-27-7-6-23-21-18(10-16(25)11-19(21)29-3)26-24(23,32-9-8-31-23)20(27)12-17(15)14(2)22(28)30-4/h10-11,15,17,20,26H,2,5-9,12-13H2,1,3-4H3/t15-,17-,20+,23+,24+/m1/s1
InChIKeyHHXHGDXTIYKHGM-MPXUFVAFSA-N
XLogP3.67
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate (CID 163613422) is methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1C[C@@H]2N(CC[C@@]34OCCO[C@@]23Nc2cc(Br)cc(OC)c24)C[C@H]1CC.
What is the InChIKey of methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate?
The InChIKey is HHXHGDXTIYKHGM-MPXUFVAFSA-N. The full InChI is InChI=1S/C24H31BrN2O5/c1-5-15-13-27-7-6-23-21-18(10-16(25)11-19(21)29-3)26-24(23,32-9-8-31-23)20(27)12-17(15)14(2)22(28)30-4/h10-11,15,17,20,26H,2,5-9,12-13H2,1,3-4H3/t15-,17-,20+,23+,24+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate?
methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate has a molecular weight of 507.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,4S,5S,10S)-14-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]prop-2-enoate is sourced from PubChem (CID 163613422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).