N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide

C29H36N4O5S — CID 67705298

IUPACN-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide
SMILESCC(O)CC(=O)N[C@H]1CC2(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC2)Oc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C29H36N4O5S/c1-19(34)13-28(35)31-26-17-29(38-27-8-6-23(16-25(26)27)32-39(2,36)37)9-11-33(12-10-29)24-7-5-21-14-20(18-30)3-4-22(21)15-24/h3-4,6,8,14,16,19,24,26,32,34H,5,7,9-13,15,17H2,1-2H3,(H,31,35)/t19?,24-,26+/m1/s1
InChIKeyUXWLIYVQXPCVER-YMINUMGASA-N
MW552.70 g/mol
LogP3.03
Rot. Bonds6

About N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide

N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide (PubChem CID 67705298) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide.

Molecular Properties

Compound NameN-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide
PubChem CID67705298
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC NameN-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide
SMILESCC(O)CC(=O)N[C@H]1CC2(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC2)Oc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C29H36N4O5S/c1-19(34)13-28(35)31-26-17-29(38-27-8-6-23(16-25(26)27)32-39(2,36)37)9-11-33(12-10-29)24-7-5-21-14-20(18-30)3-4-22(21)15-24/h3-4,6,8,14,16,19,24,26,32,34H,5,7,9-13,15,17H2,1-2H3,(H,31,35)/t19?,24-,26+/m1/s1
InChIKeyUXWLIYVQXPCVER-YMINUMGASA-N
XLogP3.03
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide with MolForge

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Related Compounds

N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]methanesulfonamide;hydrochloride
CID 67705404
N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-6-(methanesulfinamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-2-methylsulfinylacetamide
CID 70073595
N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045306
N-[(4S)-4-hydroxy-1'-(1,2,3,4-tetrahydronaphthalen-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 67705328
N-[(4R)-1'-[(2R)-6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 138394867
N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)spiro[chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 19045458
N-[1'-[(2R)-6-amino-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride
CID 67705289
6-spiro[7,8-dihydro-1H-pyrano[2,3-f]benzimidazole-6,4'-piperidine]-1'-yl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 19045357
6-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58916989
N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride
CID 19045551
(6R)-6-(4-oxopiperidin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 10445028
N-[(4S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 144805024

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide?
The IUPAC name of N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide (CID 67705298) is N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide.
What is the SMILES notation for N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide?
The canonical SMILES for N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide is CC(O)CC(=O)N[C@H]1CC2(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC2)Oc2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide?
The InChIKey is UXWLIYVQXPCVER-YMINUMGASA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-19(34)13-28(35)31-26-17-29(38-27-8-6-23(16-25(26)27)32-39(2,36)37)9-11-33(12-10-29)24-7-5-21-14-20(18-30)3-4-22(21)15-24/h3-4,6,8,14,16,19,24,26,32,34H,5,7,9-13,15,17H2,1-2H3,(H,31,35)/t19?,24-,26+/m1/s1.
What are the key properties of N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide?
N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide has a molecular weight of 552.70 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide is sourced from PubChem (CID 67705298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).