3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one

C23H31N3O5S — CID 24586325

IUPAC3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC2CCCCC21
InChIInChI=1S/C23H31N3O5S/c27-22(25-14-5-7-17-6-1-2-8-19(17)25)11-15-26-20-10-9-18(16-21(20)31-23(26)28)32(29,30)24-12-3-4-13-24/h9-10,16-17,19H,1-8,11-15H2
InChIKeyTUNICHVWWTZRAM-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.95
Rot. Bonds5

About 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one

3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one (PubChem CID 24586325) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
PubChem CID24586325
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC2CCCCC21
InChIInChI=1S/C23H31N3O5S/c27-22(25-14-5-7-17-6-1-2-8-19(17)25)11-15-26-20-10-9-18(16-21(20)31-23(26)28)32(29,30)24-12-3-4-13-24/h9-10,16-17,19H,1-8,11-15H2
InChIKeyTUNICHVWWTZRAM-UHFFFAOYSA-N
XLogP2.95
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate
CID 26644115
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 24680995
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 55433501
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24509505
N-[2-(benzylamino)-2-oxoethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55676179

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one (CID 24586325) is 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC2CCCCC21.
What is the InChIKey of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The InChIKey is TUNICHVWWTZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c27-22(25-14-5-7-17-6-1-2-8-19(17)25)11-15-26-20-10-9-18(16-21(20)31-23(26)28)32(29,30)24-12-3-4-13-24/h9-10,16-17,19H,1-8,11-15H2.
What are the key properties of 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one has a molecular weight of 461.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 24586325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).