(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione

C30H47N5O5 — CID 154813533

IUPAC(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
SMILESCOc1cccc(CN2CCC3(CC2)CC(=O)NCC[C@H]2CN(C)CC[C@H]2CC(=O)N[C@@H](C)[C@@H](O)CC(=O)N3)c1
InChIInChI=1S/C30H47N5O5/c1-21-26(36)17-28(38)33-30(9-13-35(14-10-30)19-22-5-4-6-25(15-22)40-3)18-29(39)31-11-7-24-20-34(2)12-8-23(24)16-27(37)32-21/h4-6,15,21,23-24,26,36H,7-14,16-20H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)/t21-,23-,24-,26-/m0/s1
InChIKeyUZESUCMDCPCZBU-KYFHRZRWSA-N
MW557.74 g/mol
LogP1.27
Rot. Bonds3

About (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione

(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione (PubChem CID 154813533) has the molecular formula C30H47N5O5 and a molecular weight of 557.74 g/mol. Its IUPAC name is (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione.

Molecular Properties

Compound Name(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
PubChem CID154813533
Molecular FormulaC30H47N5O5
Molecular Weight557.74 g/mol
Exact Mass557.36
IUPAC Name(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
SMILESCOc1cccc(CN2CCC3(CC2)CC(=O)NCC[C@H]2CN(C)CC[C@H]2CC(=O)N[C@@H](C)[C@@H](O)CC(=O)N3)c1
InChIInChI=1S/C30H47N5O5/c1-21-26(36)17-28(38)33-30(9-13-35(14-10-30)19-22-5-4-6-25(15-22)40-3)18-29(39)31-11-7-24-20-34(2)12-8-23(24)16-27(37)32-21/h4-6,15,21,23-24,26,36H,7-14,16-20H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)/t21-,23-,24-,26-/m0/s1
InChIKeyUZESUCMDCPCZBU-KYFHRZRWSA-N
XLogP1.27
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813531
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116257
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
(8S,9aS)-1'-[(3-methoxyphenyl)methyl]-8-[methyl-(1-methylpiperidin-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979209
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
(8S)-1'-[(3-methoxyphenyl)methyl]-16-methyl-2,6,10-trioxospiro[14-oxa-3,7,11,15-tetrazabicyclo[11.3.0]hexadeca-1(13),15-diene-4,4'-piperidine]-8-carboxamide
CID 154804753
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
1-hydroxy-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143341314

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
The IUPAC name of (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione (CID 154813533) is (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione.
What is the SMILES notation for (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
The canonical SMILES for (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione is COc1cccc(CN2CCC3(CC2)CC(=O)NCC[C@H]2CN(C)CC[C@H]2CC(=O)N[C@@H](C)[C@@H](O)CC(=O)N3)c1.
What is the InChIKey of (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
The InChIKey is UZESUCMDCPCZBU-KYFHRZRWSA-N. The full InChI is InChI=1S/C30H47N5O5/c1-21-26(36)17-28(38)33-30(9-13-35(14-10-30)19-22-5-4-6-25(15-22)40-3)18-29(39)31-11-7-24-20-34(2)12-8-23(24)16-27(37)32-21/h4-6,15,21,23-24,26,36H,7-14,16-20H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)/t21-,23-,24-,26-/m0/s1.
What are the key properties of (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione?
(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione has a molecular weight of 557.74 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione is sourced from PubChem (CID 154813533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).