1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide

C26H36ClN3OS — CID 59450234

IUPAC1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
SMILESCc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1CCCCCCl)CC2
InChIInChI=1S/C26H36ClN3OS/c1-16-13-17-8-10-20-22(29-30(12-6-4-5-11-27)23(20)24(17)32-16)25(31)28-15-18-7-9-19-14-21(18)26(19,2)3/h13,18-19,21H,4-12,14-15H2,1-3H3,(H,28,31)
InChIKeyCBYGLCRURVXJFP-UHFFFAOYSA-N
MW474.11 g/mol
LogP6.23
Rot. Bonds8

About 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide

1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide (PubChem CID 59450234) has the molecular formula C26H36ClN3OS and a molecular weight of 474.11 g/mol. Its IUPAC name is 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
PubChem CID59450234
Molecular FormulaC26H36ClN3OS
Molecular Weight474.11 g/mol
Exact Mass473.23
IUPAC Name1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
SMILESCc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1CCCCCCl)CC2
InChIInChI=1S/C26H36ClN3OS/c1-16-13-17-8-10-20-22(29-30(12-6-4-5-11-27)23(20)24(17)32-16)25(31)28-15-18-7-9-19-14-21(18)26(19,2)3/h13,18-19,21H,4-12,14-15H2,1-3H3,(H,28,31)
InChIKeyCBYGLCRURVXJFP-UHFFFAOYSA-N
XLogP6.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.11
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The IUPAC name of 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide (CID 59450234) is 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide.
What is the SMILES notation for 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The canonical SMILES for 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide is Cc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1CCCCCCl)CC2.
What is the InChIKey of 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The InChIKey is CBYGLCRURVXJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3OS/c1-16-13-17-8-10-20-22(29-30(12-6-4-5-11-27)23(20)24(17)32-16)25(31)28-15-18-7-9-19-14-21(18)26(19,2)3/h13,18-19,21H,4-12,14-15H2,1-3H3,(H,28,31).
What are the key properties of 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide has a molecular weight of 474.11 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide is sourced from PubChem (CID 59450234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).