(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

C34H44N8O5 — CID 138807075

IUPAC(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2cnc3c(C)cccn23)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C34H44N8O5/c1-4-22(2)30-33(46)36-14-8-18-42-27-19-24(11-12-26(27)38-34(42)47)32(45)35-13-7-16-40(15-6-10-28(43)39-30)29(44)20-25-21-37-31-23(3)9-5-17-41(25)31/h5,9,11-12,17,19,21-22,30H,4,6-8,10,13-16,18,20H2,1-3H3,(H,35,45)(H,36,46)(H,38,47)(H,39,43)/t22-,30-/m0/s1
InChIKeyHIUFVIZFLUPFBE-CHJDUVSTSA-N
MW644.78 g/mol
LogP2.31
Rot. Bonds4

About (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (PubChem CID 138807075) has the molecular formula C34H44N8O5 and a molecular weight of 644.78 g/mol. Its IUPAC name is (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.

Molecular Properties

Compound Name(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
PubChem CID138807075
Molecular FormulaC34H44N8O5
Molecular Weight644.78 g/mol
Exact Mass644.34
IUPAC Name(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2cnc3c(C)cccn23)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C34H44N8O5/c1-4-22(2)30-33(46)36-14-8-18-42-27-19-24(11-12-26(27)38-34(42)47)32(45)35-13-7-16-40(15-6-10-28(43)39-30)29(44)20-25-21-37-31-23(3)9-5-17-41(25)31/h5,9,11-12,17,19,21-22,30H,4,6-8,10,13-16,18,20H2,1-3H3,(H,35,45)(H,36,46)(H,38,47)(H,39,43)/t22-,30-/m0/s1
InChIKeyHIUFVIZFLUPFBE-CHJDUVSTSA-N
XLogP2.31
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.78
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone with MolForge

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Related Compounds

(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138809660
(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138808549
(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138806179
(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807943
12,17-dimethyl-7-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 155909991
1-[1-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 56880147
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylethanone
CID 163315758
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154819944
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 74245617
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
CID 56911408
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 131939331
1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 166257543

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (CID 138807075) is (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.
What is the SMILES notation for (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The canonical SMILES for (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2cnc3c(C)cccn23)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O.
What is the InChIKey of (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The InChIKey is HIUFVIZFLUPFBE-CHJDUVSTSA-N. The full InChI is InChI=1S/C34H44N8O5/c1-4-22(2)30-33(46)36-14-8-18-42-27-19-24(11-12-26(27)38-34(42)47)32(45)35-13-7-16-40(15-6-10-28(43)39-30)29(44)20-25-21-37-31-23(3)9-5-17-41(25)31/h5,9,11-12,17,19,21-22,30H,4,6-8,10,13-16,18,20H2,1-3H3,(H,35,45)(H,36,46)(H,38,47)(H,39,43)/t22-,30-/m0/s1.
What are the key properties of (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone has a molecular weight of 644.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is sourced from PubChem (CID 138807075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).