methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate

C30H31Br2N3O7 — CID 143230744

IUPACmethyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(C)c2O)CC(N)C(=O)NC(COCc2ccccc2)C(=O)N1
InChIInChI=1S/C30H31Br2N3O7/c1-16-8-18-11-22(33)28(37)35-24(15-41-14-17-6-4-3-5-7-17)29(38)34-23(30(39)40-2)12-19-9-20(31)27(21(32)10-19)42-25(13-18)26(16)36/h3-10,13,22-24,36H,11-12,14-15,33H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyYUGMMUJWRSNVCJ-UHFFFAOYSA-N
MW705.40 g/mol
LogP3.80
Rot. Bonds5

About methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate

methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate (PubChem CID 143230744) has the molecular formula C30H31Br2N3O7 and a molecular weight of 705.40 g/mol. Its IUPAC name is methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
PubChem CID143230744
Molecular FormulaC30H31Br2N3O7
Molecular Weight705.40 g/mol
Exact Mass703.05
IUPAC Namemethyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(C)c2O)CC(N)C(=O)NC(COCc2ccccc2)C(=O)N1
InChIInChI=1S/C30H31Br2N3O7/c1-16-8-18-11-22(33)28(37)35-24(15-41-14-17-6-4-3-5-7-17)29(38)34-23(30(39)40-2)12-19-9-20(31)27(21(32)10-19)42-25(13-18)26(16)36/h3-10,13,22-24,36H,11-12,14-15,33H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyYUGMMUJWRSNVCJ-UHFFFAOYSA-N
XLogP3.80
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.40
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?
The IUPAC name of methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate (CID 143230744) is methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate.
What is the SMILES notation for methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?
The canonical SMILES for methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate is COC(=O)C1Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(C)c2O)CC(N)C(=O)NC(COCc2ccccc2)C(=O)N1.
What is the InChIKey of methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?
The InChIKey is YUGMMUJWRSNVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Br2N3O7/c1-16-8-18-11-22(33)28(37)35-24(15-41-14-17-6-4-3-5-7-17)29(38)34-23(30(39)40-2)12-19-9-20(31)27(21(32)10-19)42-25(13-18)26(16)36/h3-10,13,22-24,36H,11-12,14-15,33H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate?
methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate has a molecular weight of 705.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-amino-19,20-dibromo-4-hydroxy-5-methyl-10,13-dioxo-12-(phenylmethoxymethyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate is sourced from PubChem (CID 143230744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).