12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C28H37BrClN3O — CID 46896491

IUPAC12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Br)ccc3-4)C1C2
InChIInChI=1S/C28H37BrClN3O/c1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(29)11-12-22(18)26(23)33(32-25)14-5-3-4-13-30/h11-12,15,19-20,24H,3-10,13-14,16-17H2,1-2H3,(H,31,34)
InChIKeyGJTSSPRJEWEMLX-UHFFFAOYSA-N
MW546.98 g/mol
LogP7.01
Rot. Bonds8

About 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 46896491) has the molecular formula C28H37BrClN3O and a molecular weight of 546.98 g/mol. Its IUPAC name is 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
PubChem CID46896491
Molecular FormulaC28H37BrClN3O
Molecular Weight546.98 g/mol
Exact Mass545.18
IUPAC Name12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Br)ccc3-4)C1C2
InChIInChI=1S/C28H37BrClN3O/c1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(29)11-12-22(18)26(23)33(32-25)14-5-3-4-13-30/h11-12,15,19-20,24H,3-10,13-14,16-17H2,1-2H3,(H,31,34)
InChIKeyGJTSSPRJEWEMLX-UHFFFAOYSA-N
XLogP7.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The IUPAC name of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 46896491) is 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The canonical SMILES for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(CCCCCCl)c4c3CCCc3cc(Br)ccc3-4)C1C2.
What is the InChIKey of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The InChIKey is GJTSSPRJEWEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrClN3O/c1-28(2)20-10-9-19(24(28)16-20)17-31-27(34)25-23-8-6-7-18-15-21(29)11-12-22(18)26(23)33(32-25)14-5-3-4-13-30/h11-12,15,19-20,24H,3-10,13-14,16-17H2,1-2H3,(H,31,34).
What are the key properties of 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 546.98 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 46896491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).