18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione

C33H37BrN4O6 — CID 91107261

IUPAC18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
SMILESCOC12C(=O)c3c(OCc4ccccc4)noc3CC1(NCN(C)C)CC1Cc3c(c(C)cc(Br)c3N(C)C)C(=O)C1C2=O
InChIInChI=1S/C33H37BrN4O6/c1-18-12-22(34)27(38(4)5)21-13-20-14-32(35-17-37(2)3)15-23-26(31(36-44-23)43-16-19-10-8-7-9-11-19)30(41)33(32,42-6)29(40)25(20)28(39)24(18)21/h7-12,20,25,35H,13-17H2,1-6H3
InChIKeyAVFBYELXLBBCRB-UHFFFAOYSA-N
MW665.59 g/mol
LogP4.01
Rot. Bonds8

About 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione

18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione (PubChem CID 91107261) has the molecular formula C33H37BrN4O6 and a molecular weight of 665.59 g/mol. Its IUPAC name is 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione.

Molecular Properties

Compound Name18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
PubChem CID91107261
Molecular FormulaC33H37BrN4O6
Molecular Weight665.59 g/mol
Exact Mass664.19
IUPAC Name18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
SMILESCOC12C(=O)c3c(OCc4ccccc4)noc3CC1(NCN(C)C)CC1Cc3c(c(C)cc(Br)c3N(C)C)C(=O)C1C2=O
InChIInChI=1S/C33H37BrN4O6/c1-18-12-22(34)27(38(4)5)21-13-20-14-32(35-17-37(2)3)15-23-26(31(36-44-23)43-16-19-10-8-7-9-11-19)30(41)33(32,42-6)29(40)25(20)28(39)24(18)21/h7-12,20,25,35H,13-17H2,1-6H3
InChIKeyAVFBYELXLBBCRB-UHFFFAOYSA-N
XLogP4.01
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?
The IUPAC name of 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione (CID 91107261) is 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione.
What is the SMILES notation for 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?
The canonical SMILES for 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione is COC12C(=O)c3c(OCc4ccccc4)noc3CC1(NCN(C)C)CC1Cc3c(c(C)cc(Br)c3N(C)C)C(=O)C1C2=O.
What is the InChIKey of 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?
The InChIKey is AVFBYELXLBBCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN4O6/c1-18-12-22(34)27(38(4)5)21-13-20-14-32(35-17-37(2)3)15-23-26(31(36-44-23)43-16-19-10-8-7-9-11-19)30(41)33(32,42-6)29(40)25(20)28(39)24(18)21/h7-12,20,25,35H,13-17H2,1-6H3.
What are the key properties of 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?
18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione has a molecular weight of 665.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-19-(dimethylamino)-3-[(dimethylamino)methylamino]-11-methoxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione is sourced from PubChem (CID 91107261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).