tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate

C23H30N4O4S — CID 174776354

IUPACtert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate
SMILESCSc1ncc2c(n1)-c1c(c(OC(C)=O)cn1C1CCN(C(=O)OC(C)(C)C)CC1)CC2
InChIInChI=1S/C23H30N4O4S/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/h12-13,16H,6-11H2,1-5H3
InChIKeyVEGOQKBQHGIAFL-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate

tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate (PubChem CID 174776354) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate
PubChem CID174776354
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Nametert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate
SMILESCSc1ncc2c(n1)-c1c(c(OC(C)=O)cn1C1CCN(C(=O)OC(C)(C)C)CC1)CC2
InChIInChI=1S/C23H30N4O4S/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/h12-13,16H,6-11H2,1-5H3
InChIKeyVEGOQKBQHGIAFL-UHFFFAOYSA-N
XLogP4.26
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.26
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-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate (CID 174776354) is tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate is CSc1ncc2c(n1)-c1c(c(OC(C)=O)cn1C1CCN(C(=O)OC(C)(C)C)CC1)CC2.
What is the InChIKey of tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
The InChIKey is VEGOQKBQHGIAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/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/h12-13,16H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-acetyloxy-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 4.26, 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-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 174776354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).