4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C25H28N2O3S — CID 53390341

IUPAC4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1CC1CCCC1
InChIInChI=1S/C25H28N2O3S/c28-31(29,24-13-5-11-20-12-6-14-26-25(20)24)27-16-21-9-3-4-10-22(21)17-30-18-23(27)15-19-7-1-2-8-19/h3-6,9-14,19,23H,1-2,7-8,15-18H2
InChIKeyWSYHBOPLRAEIRM-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.90
Rot. Bonds4

About 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 53390341) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID53390341
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1CC1CCCC1
InChIInChI=1S/C25H28N2O3S/c28-31(29,24-13-5-11-20-12-6-14-26-25(20)24)27-16-21-9-3-4-10-22(21)17-30-18-23(27)15-19-7-1-2-8-19/h3-6,9-14,19,23H,1-2,7-8,15-18H2
InChIKeyWSYHBOPLRAEIRM-UHFFFAOYSA-N
XLogP4.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 53390341) is 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1CC1CCCC1.
What is the InChIKey of 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is WSYHBOPLRAEIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c28-31(29,24-13-5-11-20-12-6-14-26-25(20)24)27-16-21-9-3-4-10-22(21)17-30-18-23(27)15-19-7-1-2-8-19/h3-6,9-14,19,23H,1-2,7-8,15-18H2.
What are the key properties of 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 436.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 53390341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).