(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one

C26H31N3O5S — CID 99734531

IUPAC(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc5C4)C3)c(C)cc2NC1=O
InChIInChI=1S/C26H31N3O5S/c1-3-22-25(30)27-21-13-17(2)24(14-23(21)34-22)35(32,33)29-11-6-9-20(16-29)26(31)28-12-10-18-7-4-5-8-19(18)15-28/h4-5,7-8,13-14,20,22H,3,6,9-12,15-16H2,1-2H3,(H,27,30)/t20-,22+/m1/s1
InChIKeyUTRLJJVRSFPKHQ-IRLDBZIGSA-N
MW497.62 g/mol
LogP3.09
Rot. Bonds4

About (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one

(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 99734531) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID99734531
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc5C4)C3)c(C)cc2NC1=O
InChIInChI=1S/C26H31N3O5S/c1-3-22-25(30)27-21-13-17(2)24(14-23(21)34-22)35(32,33)29-11-6-9-20(16-29)26(31)28-12-10-18-7-4-5-8-19(18)15-28/h4-5,7-8,13-14,20,22H,3,6,9-12,15-16H2,1-2H3,(H,27,30)/t20-,22+/m1/s1
InChIKeyUTRLJJVRSFPKHQ-IRLDBZIGSA-N
XLogP3.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(2S)-2-ethyl-7-[(3R)-3-[(2S)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 93053634
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93055427
(3S)-N-cyclopropyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93055421
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 99768715
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 93055448
(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734537
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide
CID 50764720

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 99734531) is (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc5C4)C3)c(C)cc2NC1=O.
What is the InChIKey of (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UTRLJJVRSFPKHQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-3-22-25(30)27-21-13-17(2)24(14-23(21)34-22)35(32,33)29-11-6-9-20(16-29)26(31)28-12-10-18-7-4-5-8-19(18)15-28/h4-5,7-8,13-14,20,22H,3,6,9-12,15-16H2,1-2H3,(H,27,30)/t20-,22+/m1/s1.
What are the key properties of (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 497.62 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 99734531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).