methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate

C33H36N6O4S — CID 169261399

IUPACmethyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1cc(CN2Cc3[nH]c(=O)ccc3O[C@H](C3CC3)C2)c2sccc2c1)c1cnc2c(nnn2C)c1C
InChIInChI=1S/C33H36N6O4S/c1-18-23(14-34-31-29(18)36-37-38(31)4)28(33(2,3)32(41)42-5)21-12-20-10-11-44-30(20)22(13-21)15-39-16-24-25(8-9-27(40)35-24)43-26(17-39)19-6-7-19/h8-14,19,26,28H,6-7,15-17H2,1-5H3,(H,35,40)/t26-,28-/m0/s1
InChIKeyOUVBNPYMDSXBEN-XCZPVHLTSA-N
MW612.76 g/mol
LogP5.08
Rot. Bonds7

About methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate

methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate (PubChem CID 169261399) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate
PubChem CID169261399
Molecular FormulaC33H36N6O4S
Molecular Weight612.76 g/mol
Exact Mass612.25
IUPAC Namemethyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1cc(CN2Cc3[nH]c(=O)ccc3O[C@H](C3CC3)C2)c2sccc2c1)c1cnc2c(nnn2C)c1C
InChIInChI=1S/C33H36N6O4S/c1-18-23(14-34-31-29(18)36-37-38(31)4)28(33(2,3)32(41)42-5)21-12-20-10-11-44-30(20)22(13-21)15-39-16-24-25(8-9-27(40)35-24)43-26(17-39)19-6-7-19/h8-14,19,26,28H,6-7,15-17H2,1-5H3,(H,35,40)/t26-,28-/m0/s1
InChIKeyOUVBNPYMDSXBEN-XCZPVHLTSA-N
XLogP5.08
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate (CID 169261399) is methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](c1cc(CN2Cc3[nH]c(=O)ccc3O[C@H](C3CC3)C2)c2sccc2c1)c1cnc2c(nnn2C)c1C.
What is the InChIKey of methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate?
The InChIKey is OUVBNPYMDSXBEN-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-18-23(14-34-31-29(18)36-37-38(31)4)28(33(2,3)32(41)42-5)21-12-20-10-11-44-30(20)22(13-21)15-39-16-24-25(8-9-27(40)35-24)43-26(17-39)19-6-7-19/h8-14,19,26,28H,6-7,15-17H2,1-5H3,(H,35,40)/t26-,28-/m0/s1.
What are the key properties of methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate has a molecular weight of 612.76 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[7-[[(2R)-2-cyclopropyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 169261399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).