[(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate

C36H27Br2N3O5 — CID 58936617

IUPAC[(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(Br)ccc5n(C5C=C[C@H](OC(C)=O)CC5)c4c4[nH]c5ccc(Br)cc5c34)C2=O)cc1
InChIInChI=1S/C36H27Br2N3O5/c1-18(42)46-24-11-7-22(8-12-24)41-28-14-6-21(38)16-26(28)30-32-31(29-25-15-20(37)5-13-27(25)39-33(29)34(30)41)35(43)40(36(32)44)17-19-3-9-23(45-2)10-4-19/h3-7,9-11,13-16,22,24,39H,8,12,17H2,1-2H3/t22?,24-/m0/s1
InChIKeyONRDSJZRRWFWQK-GITCGBDTSA-N
MW741.44 g/mol
LogP8.58
Rot. Bonds5

About [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate

[(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate (PubChem CID 58936617) has the molecular formula C36H27Br2N3O5 and a molecular weight of 741.44 g/mol. Its IUPAC name is [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate
PubChem CID58936617
Molecular FormulaC36H27Br2N3O5
Molecular Weight741.44 g/mol
Exact Mass739.03
IUPAC Name[(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(Br)ccc5n(C5C=C[C@H](OC(C)=O)CC5)c4c4[nH]c5ccc(Br)cc5c34)C2=O)cc1
InChIInChI=1S/C36H27Br2N3O5/c1-18(42)46-24-11-7-22(8-12-24)41-28-14-6-21(38)16-26(28)30-32-31(29-25-15-20(37)5-13-27(25)39-33(29)34(30)41)35(43)40(36(32)44)17-19-3-9-23(45-2)10-4-19/h3-7,9-11,13-16,22,24,39H,8,12,17H2,1-2H3/t22?,24-/m0/s1
InChIKeyONRDSJZRRWFWQK-GITCGBDTSA-N
XLogP8.58
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.44
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate (CID 58936617) is [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate is COc1ccc(CN2C(=O)c3c(c4c5cc(Br)ccc5n(C5C=C[C@H](OC(C)=O)CC5)c4c4[nH]c5ccc(Br)cc5c34)C2=O)cc1.
What is the InChIKey of [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate?
The InChIKey is ONRDSJZRRWFWQK-GITCGBDTSA-N. The full InChI is InChI=1S/C36H27Br2N3O5/c1-18(42)46-24-11-7-22(8-12-24)41-28-14-6-21(38)16-26(28)30-32-31(29-25-15-20(37)5-13-27(25)39-33(29)34(30)41)35(43)40(36(32)44)17-19-3-9-23(45-2)10-4-19/h3-7,9-11,13-16,22,24,39H,8,12,17H2,1-2H3/t22?,24-/m0/s1.
What are the key properties of [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate?
[(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate has a molecular weight of 741.44 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[7,19-dibromo-13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 58936617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).