1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C29H35N5O4S — CID 131905283

IUPAC1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1ccc(SCCO)cc1)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C29H35N5O4S/c35-17-19-39-26-8-4-23(5-9-26)27(36)33-15-11-29(12-16-33)20-24-21-34(32-31-24)14-1-18-38-25-6-2-22(3-7-25)10-13-30-28(29)37/h2-9,21,35H,1,10-20H2,(H,30,37)
InChIKeySDUQDDARDALBDF-UHFFFAOYSA-N
MW549.70 g/mol
LogP2.97
Rot. Bonds4

About 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131905283) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID131905283
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1ccc(SCCO)cc1)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C29H35N5O4S/c35-17-19-39-26-8-4-23(5-9-26)27(36)33-15-11-29(12-16-33)20-24-21-34(32-31-24)14-1-18-38-25-6-2-22(3-7-25)10-13-30-28(29)37/h2-9,21,35H,1,10-20H2,(H,30,37)
InChIKeySDUQDDARDALBDF-UHFFFAOYSA-N
XLogP2.97
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one with MolForge

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Related Compounds

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(13R)-8-fluoro-18-[4-(2-hydroxyethylsulfanyl)benzoyl]-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
CID 131894848
(4-(methylthio)phenyl)(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)methanone
CID 92118351
(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
CID 131889167
(6S)-6-benzyl-1'-(2-ethoxybenzoyl)-4H,7H-spiro[5,8,12,13,14-pentaazabicyclo[10.2.1]pentadeca-1(15),13-diene-3,4'-piperidine]-4,7-dione
CID 131899110
1'-[(5-Acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131902296
1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131910134
19-[2-(phenylthio)ethyl]-8,9,17,17a,18,19,20,20a-octahydro-7H,16H-6,3:15,11-dimethenopyrrolo[3,4-r][1,10,4,5,6,17]dioxatetraazacyclononadecin-16-one
CID 131914258
1'-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-12H-spiro[2-oxa-6,7,8,13-tetraazatricyclo[14.2.2.1~6,9~]henicosa-1(18),7,9(21),16,19-pentaene-11,4'-piperidin]-12-one
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1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131920445
1'-[5-(Oxolan-2-yl)thiophene-2-carbonyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131926767
1'-[(5-acetyl-3-thienyl)acetyl]-12H-spiro[2-oxa-6,7,8,13-tetraazatricyclo[14.2.2.1~6,9~]henicosa-1(18),7,9(21),16,19-pentaene-11,4'-piperidin]-12-one
CID 131927807

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131905283) is 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is O=C(c1ccc(SCCO)cc1)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.
What is the InChIKey of 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is SDUQDDARDALBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c35-17-19-39-26-8-4-23(5-9-26)27(36)33-15-11-29(12-16-33)20-24-21-34(32-31-24)14-1-18-38-25-6-2-22(3-7-25)10-13-30-28(29)37/h2-9,21,35H,1,10-20H2,(H,30,37).
What are the key properties of 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 549.70 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(2-hydroxyethylsulfanyl)benzoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131905283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).