7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide

C26H20BrNO — CID 10527164

IUPAC7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide
SMILESCc1ccc2ccc3ccc4ccc5c(Br)ccc(C(=O)N(C)C)c5c4c3c2c1
InChIInChI=1S/C26H20BrNO/c1-15-4-5-16-6-7-17-8-9-18-10-11-19-22(27)13-12-20(26(29)28(2)3)25(19)24(18)23(17)21(16)14-15/h4-14H,1-3H3
InChIKeyRQYNMHVGNBYJCO-UHFFFAOYSA-N
MW442.36 g/mol
LogP7.07
Rot. Bonds1

About 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide

7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide (PubChem CID 10527164) has the molecular formula C26H20BrNO and a molecular weight of 442.36 g/mol. Its IUPAC name is 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide
PubChem CID10527164
Molecular FormulaC26H20BrNO
Molecular Weight442.36 g/mol
Exact Mass441.07
IUPAC Name7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide
SMILESCc1ccc2ccc3ccc4ccc5c(Br)ccc(C(=O)N(C)C)c5c4c3c2c1
InChIInChI=1S/C26H20BrNO/c1-15-4-5-16-6-7-17-8-9-18-10-11-19-22(27)13-12-20(26(29)28(2)3)25(19)24(18)23(17)21(16)14-15/h4-14H,1-3H3
InChIKeyRQYNMHVGNBYJCO-UHFFFAOYSA-N
XLogP7.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide with MolForge

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Related Compounds

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CID 80979017
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CID 65456580
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CID 81109663

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide?
The IUPAC name of 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide (CID 10527164) is 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide.
What is the SMILES notation for 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide?
The canonical SMILES for 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide is Cc1ccc2ccc3ccc4ccc5c(Br)ccc(C(=O)N(C)C)c5c4c3c2c1.
What is the InChIKey of 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide?
The InChIKey is RQYNMHVGNBYJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO/c1-15-4-5-16-6-7-17-8-9-18-10-11-19-22(27)13-12-20(26(29)28(2)3)25(19)24(18)23(17)21(16)14-15/h4-14H,1-3H3.
What are the key properties of 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide?
7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 7.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N,N,20-trimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17(22),18,20-undecaene-4-carboxamide is sourced from PubChem (CID 10527164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).