(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

C27H36N6O6 — CID 154818392

IUPAC(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
SMILESCc1ccc2cc1OCCNC(=O)CN(C(=O)c1c3c(nn1C)CCCC3)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C27H36N6O6/c1-16-8-9-18-14-21(16)39-13-11-28-22(35)15-33(12-10-29-26(37)23(17(2)34)30-25(18)36)27(38)24-19-6-4-5-7-20(19)31-32(24)3/h8-9,14,17,23,34H,4-7,10-13,15H2,1-3H3,(H,28,35)(H,29,37)(H,30,36)/t17-,23+/m1/s1
InChIKeyRVFOWFORGZESNH-HXOBKFHXSA-N
MW540.62 g/mol
LogP-0.15
Rot. Bonds2

About (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

(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 (PubChem CID 154818392) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154818392
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name(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
SMILESCc1ccc2cc1OCCNC(=O)CN(C(=O)c1c3c(nn1C)CCCC3)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C27H36N6O6/c1-16-8-9-18-14-21(16)39-13-11-28-22(35)15-33(12-10-29-26(37)23(17(2)34)30-25(18)36)27(38)24-19-6-4-5-7-20(19)31-32(24)3/h8-9,14,17,23,34H,4-7,10-13,15H2,1-3H3,(H,28,35)(H,29,37)(H,30,36)/t17-,23+/m1/s1
InChIKeyRVFOWFORGZESNH-HXOBKFHXSA-N
XLogP-0.15
TPSA154.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-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)-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)-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-[(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-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154567839
(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
(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
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 170503884

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1c3c(nn1C)CCCC3)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of (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?
The InChIKey is RVFOWFORGZESNH-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-16-8-9-18-14-21(16)39-13-11-28-22(35)15-33(12-10-29-26(37)23(17(2)34)30-25(18)36)27(38)24-19-6-4-5-7-20(19)31-32(24)3/h8-9,14,17,23,34H,4-7,10-13,15H2,1-3H3,(H,28,35)(H,29,37)(H,30,36)/t17-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.62 g/mol, XLogP of -0.15, 2 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-(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 is sourced from PubChem (CID 154818392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).