(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

C23H32N6O5 — CID 154817932

IUPAC(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
SMILESCc1ccc2cc1OCCNC(=O)CN(Cc1nccn1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C23H32N6O5/c1-15-4-5-17-12-18(15)34-11-8-25-20(31)14-29(13-19-24-6-9-28(19)3)10-7-26-23(33)21(16(2)30)27-22(17)32/h4-6,9,12,16,21,30H,7-8,10-11,13-14H2,1-3H3,(H,25,31)(H,26,33)(H,27,32)/t16-,21+/m1/s1
InChIKeyLJDROBYFAFAPNB-IERDGZPVSA-N
MW472.55 g/mol
LogP-0.67
Rot. Bonds3

About (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (PubChem CID 154817932) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.

Molecular Properties

Compound Name(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
PubChem CID154817932
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
SMILESCc1ccc2cc1OCCNC(=O)CN(Cc1nccn1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C23H32N6O5/c1-15-4-5-17-12-18(15)34-11-8-25-20(31)14-29(13-19-24-6-9-28(19)3)10-7-26-23(33)21(16(2)30)27-22(17)32/h4-6,9,12,16,21,30H,7-8,10-11,13-14H2,1-3H3,(H,25,31)(H,26,33)(H,27,32)/t16-,21+/m1/s1
InChIKeyLJDROBYFAFAPNB-IERDGZPVSA-N
XLogP-0.67
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione with MolForge

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Related Compounds

(13S)-8-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154822476
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154567839
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154816849
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154566275
(13S)-8-[2-(3,4-difluorophenyl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154822589
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818392
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154817281
(13S)-8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818072
(17S)-12-[(4-fluoro-2-methoxyphenyl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131930179
(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131906211
(17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131916894
4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 135097566

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
The IUPAC name of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (CID 154817932) is (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.
What is the SMILES notation for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
The canonical SMILES for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is Cc1ccc2cc1OCCNC(=O)CN(Cc1nccn1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
The InChIKey is LJDROBYFAFAPNB-IERDGZPVSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-15-4-5-17-12-18(15)34-11-8-25-20(31)14-29(13-19-24-6-9-28(19)3)10-7-26-23(33)21(16(2)30)27-22(17)32/h4-6,9,12,16,21,30H,7-8,10-11,13-14H2,1-3H3,(H,25,31)(H,26,33)(H,27,32)/t16-,21+/m1/s1.
What are the key properties of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione has a molecular weight of 472.55 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[(1-methylimidazol-2-yl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is sourced from PubChem (CID 154817932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).