tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate

C23H28N4O4S — CID 174776344

IUPACtert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate
SMILESCSc1ncc2ccc3c(OC(C)=O)cn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2n1
InChIInChI=1S/C23H28N4O4S/c1-14(28)30-18-13-27(16-8-10-26(11-9-16)22(29)31-23(2,3)4)20-17(18)7-6-15-12-24-21(32-5)25-19(15)20/h6-7,12-13,16H,8-11H2,1-5H3
InChIKeyCHDVFHOPZZPDCF-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate

tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate (PubChem CID 174776344) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate
PubChem CID174776344
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nametert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate
SMILESCSc1ncc2ccc3c(OC(C)=O)cn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2n1
InChIInChI=1S/C23H28N4O4S/c1-14(28)30-18-13-27(16-8-10-26(11-9-16)22(29)31-23(2,3)4)20-17(18)7-6-15-12-24-21(32-5)25-19(15)20/h6-7,12-13,16H,8-11H2,1-5H3
InChIKeyCHDVFHOPZZPDCF-UHFFFAOYSA-N
XLogP4.80
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate (CID 174776344) is tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate is CSc1ncc2ccc3c(OC(C)=O)cn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2n1.
What is the InChIKey of tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
The InChIKey is CHDVFHOPZZPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-14(28)30-18-13-27(16-8-10-26(11-9-16)22(29)31-23(2,3)4)20-17(18)7-6-15-12-24-21(32-5)25-19(15)20/h6-7,12-13,16H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-acetyloxy-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 174776344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).