methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

C23H28N4O6S — CID 42166814

IUPACmethyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)Cc1csc(C)n1)CC2
InChIInChI=1S/C23H28N4O6S/c1-14-24-15(13-34-14)11-19(28)25-8-6-16-21(18(32-2)12-20(29)26(16)10-9-25)22(30)27-7-4-5-17(27)23(31)33-3/h12-13,17H,4-11H2,1-3H3/t17-/m0/s1
InChIKeyIBRFTZXGWMGOOI-KRWDZBQOSA-N
MW488.57 g/mol
LogP1.03
Rot. Bonds5

About methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 42166814) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
PubChem CID42166814
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Namemethyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)Cc1csc(C)n1)CC2
InChIInChI=1S/C23H28N4O6S/c1-14-24-15(13-34-14)11-19(28)25-8-6-16-21(18(32-2)12-20(29)26(16)10-9-25)22(30)27-7-4-5-17(27)23(31)33-3/h12-13,17H,4-11H2,1-3H3/t17-/m0/s1
InChIKeyIBRFTZXGWMGOOI-KRWDZBQOSA-N
XLogP1.03
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
CID 79833335
methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
CID 26282657
methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
CID 45218924
ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
CID 78915899
N-cyclopropyl-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 47164618
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974
3-cyclopentyl-1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 134020946
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803722
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114680127
9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42382229
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623809

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate (CID 42166814) is methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)Cc1csc(C)n1)CC2.
What is the InChIKey of methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is IBRFTZXGWMGOOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-14-24-15(13-34-14)11-19(28)25-8-6-16-21(18(32-2)12-20(29)26(16)10-9-25)22(30)27-7-4-5-17(27)23(31)33-3/h12-13,17H,4-11H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42166814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).