1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol

C28H25Br2N3O2 — CID 135910452

IUPAC1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1ccc2c3nc(-c4c(Br)cccc4Br)nc3c3ccc(OCC4CC4)cc3c2[nH]1
InChIInChI=1S/C28H25Br2N3O2/c1-28(2,34)13-16-8-10-19-24(31-16)20-12-17(35-14-15-6-7-15)9-11-18(20)25-26(19)33-27(32-25)23-21(29)4-3-5-22(23)30/h3-5,8-12,15,31,34H,6-7,13-14H2,1-2H3
InChIKeyWIXGTNQKVPABJZ-UHFFFAOYSA-N
MW595.34 g/mol
LogP7.56
Rot. Bonds6

About 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol

1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol (PubChem CID 135910452) has the molecular formula C28H25Br2N3O2 and a molecular weight of 595.34 g/mol. Its IUPAC name is 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol
PubChem CID135910452
Molecular FormulaC28H25Br2N3O2
Molecular Weight595.34 g/mol
Exact Mass593.03
IUPAC Name1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1ccc2c3nc(-c4c(Br)cccc4Br)nc3c3ccc(OCC4CC4)cc3c2[nH]1
InChIInChI=1S/C28H25Br2N3O2/c1-28(2,34)13-16-8-10-19-24(31-16)20-12-17(35-14-15-6-7-15)9-11-18(20)25-26(19)33-27(32-25)23-21(29)4-3-5-22(23)30/h3-5,8-12,15,31,34H,6-7,13-14H2,1-2H3
InChIKeyWIXGTNQKVPABJZ-UHFFFAOYSA-N
XLogP7.56
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.34
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol (CID 135910452) is 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1ccc2c3nc(-c4c(Br)cccc4Br)nc3c3ccc(OCC4CC4)cc3c2[nH]1.
What is the InChIKey of 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol?
The InChIKey is WIXGTNQKVPABJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2N3O2/c1-28(2,34)13-16-8-10-19-24(31-16)20-12-17(35-14-15-6-7-15)9-11-18(20)25-26(19)33-27(32-25)23-21(29)4-3-5-22(23)30/h3-5,8-12,15,31,34H,6-7,13-14H2,1-2H3.
What are the key properties of 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol?
1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol has a molecular weight of 595.34 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[15-(cyclopropylmethoxy)-4-(2,6-dibromophenyl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,3,5,7,9,12,14,16-octaen-10-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135910452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).