(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C30H38N6O4S — CID 157016846

IUPAC(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCc1cc(C)n(CCC(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)Cc4csc(C)n4)C[C@@H]3C(=O)NCC2)n1
InChIInChI=1S/C30H38N6O4S/c1-20-14-21(2)36(33-20)11-8-28(37)34-10-5-13-40-25-7-4-6-23(15-25)26-17-35(18-27(26)30(39)31-9-12-34)29(38)16-24-19-41-22(3)32-24/h4,6-7,14-15,19,26-27H,5,8-13,16-18H2,1-3H3,(H,31,39)/t26-,27+/m1/s1
InChIKeyYCFABNUWSPJLGT-SXOMAYOGSA-N
MW578.74 g/mol
LogP2.87
Rot. Bonds5

About (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 157016846) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID157016846
Molecular FormulaC30H38N6O4S
Molecular Weight578.74 g/mol
Exact Mass578.27
IUPAC Name(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCc1cc(C)n(CCC(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)Cc4csc(C)n4)C[C@@H]3C(=O)NCC2)n1
InChIInChI=1S/C30H38N6O4S/c1-20-14-21(2)36(33-20)11-8-28(37)34-10-5-13-40-25-7-4-6-23(15-25)26-17-35(18-27(26)30(39)31-9-12-34)29(38)16-24-19-41-22(3)32-24/h4,6-7,14-15,19,26-27H,5,8-13,16-18H2,1-3H3,(H,31,39)/t26-,27+/m1/s1
InChIKeyYCFABNUWSPJLGT-SXOMAYOGSA-N
XLogP2.87
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

(2S,6R)-12-[2-(1,2-benzoxazol-3-yl)acetyl]-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910193
(2S,6R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910552
(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155919383
(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916559
(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910085
acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 166600249
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155913150
1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 135104698
acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 163341863
(2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912921
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155911329
15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064580

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 157016846) is (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is Cc1cc(C)n(CCC(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)Cc4csc(C)n4)C[C@@H]3C(=O)NCC2)n1.
What is the InChIKey of (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is YCFABNUWSPJLGT-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-20-14-21(2)36(33-20)11-8-28(37)34-10-5-13-40-25-7-4-6-23(15-25)26-17-35(18-27(26)30(39)31-9-12-34)29(38)16-24-19-41-22(3)32-24/h4,6-7,14-15,19,26-27H,5,8-13,16-18H2,1-3H3,(H,31,39)/t26-,27+/m1/s1.
What are the key properties of (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 578.74 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 157016846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).