(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

C30H38N6O5 — CID 154822476

IUPAC(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
SMILESCc1ccc(C)c(-c2[nH]ncc2CN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(C)c(c3)OCCNC(=O)C2)c1
InChIInChI=1S/C30H38N6O5/c1-18-5-6-19(2)24(13-18)28-23(15-33-35-28)16-36-11-9-32-30(40)27(21(4)37)34-29(39)22-8-7-20(3)25(14-22)41-12-10-31-26(38)17-36/h5-8,13-15,21,27,37H,9-12,16-17H2,1-4H3,(H,31,38)(H,32,40)(H,33,35)(H,34,39)/t21-,27+/m1/s1
InChIKeyQOBDIZXGSHWPOC-ZBLYBZFDSA-N
MW562.67 g/mol
LogP1.61
Rot. Bonds4

About (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

(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 (PubChem CID 154822476) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154822476
Molecular FormulaC30H38N6O5
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Name(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
SMILESCc1ccc(C)c(-c2[nH]ncc2CN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(C)c(c3)OCCNC(=O)C2)c1
InChIInChI=1S/C30H38N6O5/c1-18-5-6-19(2)24(13-18)28-23(15-33-35-28)16-36-11-9-32-30(40)27(21(4)37)34-29(39)22-8-7-20(3)25(14-22)41-12-10-31-26(38)17-36/h5-8,13-15,21,27,37H,9-12,16-17H2,1-4H3,(H,31,38)(H,32,40)(H,33,35)(H,34,39)/t21-,27+/m1/s1
InChIKeyQOBDIZXGSHWPOC-ZBLYBZFDSA-N
XLogP1.61
TPSA148.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-8-[2-(1,3-benzodioxol-5-yl)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 154816714
(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)-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
(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
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(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
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1-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 56739796
(9aR)-2-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95208965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(-c2[nH]ncc2CN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(C)c(c3)OCCNC(=O)C2)c1.
What is the InChIKey of (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?
The InChIKey is QOBDIZXGSHWPOC-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-18-5-6-19(2)24(13-18)28-23(15-33-35-28)16-36-11-9-32-30(40)27(21(4)37)34-29(39)22-8-7-20(3)25(14-22)41-12-10-31-26(38)17-36/h5-8,13-15,21,27,37H,9-12,16-17H2,1-4H3,(H,31,38)(H,32,40)(H,33,35)(H,34,39)/t21-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.67 g/mol, XLogP of 1.61, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154822476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).