(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

C34H40N8O6S — CID 135101524

IUPAC(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cccs3)CCCNC2=O)N(C(=O)c2cc(C(C)C)n3ncnc3n2)C1
InChIInChI=1S/C34H40N8O6S/c1-21(2)25-18-24(39-34-37-20-38-42(25)34)32(45)41-19-23-17-26(41)31(44)36-11-4-5-13-40(33(46)29-8-6-15-49-29)14-7-12-35-30(43)22-9-10-27(47-3)28(16-22)48-23/h6,8-10,15-16,18,20-21,23,26H,4-5,7,11-14,17,19H2,1-3H3,(H,35,43)(H,36,44)/t23-,26-/m0/s1
InChIKeyYHQOATBLOGDYEA-OZXSUGGESA-N
MW688.81 g/mol
LogP3.15
Rot. Bonds4

About (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (PubChem CID 135101524) has the molecular formula C34H40N8O6S and a molecular weight of 688.81 g/mol. Its IUPAC name is (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.

Molecular Properties

Compound Name(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
PubChem CID135101524
Molecular FormulaC34H40N8O6S
Molecular Weight688.81 g/mol
Exact Mass688.28
IUPAC Name(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cccs3)CCCNC2=O)N(C(=O)c2cc(C(C)C)n3ncnc3n2)C1
InChIInChI=1S/C34H40N8O6S/c1-21(2)25-18-24(39-34-37-20-38-42(25)34)32(45)41-19-23-17-26(41)31(44)36-11-4-5-13-40(33(46)29-8-6-15-49-29)14-7-12-35-30(43)22-9-10-27(47-3)28(16-22)48-23/h6,8-10,15-16,18,20-21,23,26H,4-5,7,11-14,17,19H2,1-3H3,(H,35,43)(H,36,44)/t23-,26-/m0/s1
InChIKeyYHQOATBLOGDYEA-OZXSUGGESA-N
XLogP3.15
TPSA160.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione with MolForge

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Related Compounds

(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095118
(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135115968
(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135116805
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135093832
(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095996
[(2R)-2-(4-fluorophenyl)piperidin-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 97123200
8-methyl-2-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50948165
[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3227252
1,3-dihydroisoindol-2-yl-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 72844137
(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione
CID 135114641
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 99949308
thiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 110214031

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The IUPAC name of (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (CID 135101524) is (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.
What is the SMILES notation for (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The canonical SMILES for (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cccs3)CCCNC2=O)N(C(=O)c2cc(C(C)C)n3ncnc3n2)C1.
What is the InChIKey of (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The InChIKey is YHQOATBLOGDYEA-OZXSUGGESA-N. The full InChI is InChI=1S/C34H40N8O6S/c1-21(2)25-18-24(39-34-37-20-38-42(25)34)32(45)41-19-23-17-26(41)31(44)36-11-4-5-13-40(33(46)29-8-6-15-49-29)14-7-12-35-30(43)22-9-10-27(47-3)28(16-22)48-23/h6,8-10,15-16,18,20-21,23,26H,4-5,7,11-14,17,19H2,1-3H3,(H,35,43)(H,36,44)/t23-,26-/m0/s1.
What are the key properties of (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione has a molecular weight of 688.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is sourced from PubChem (CID 135101524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).