(2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride

C18H23ClN4O2S — CID 174776362

IUPAC(2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride
SMILESCSc1ncc2c(n1)-c1c(c(OC(C)=O)cn1C1CCNCC1)CC2.Cl
InChIInChI=1S/C18H22N4O2S.ClH/c1-11(23)24-15-10-22(13-5-7-19-8-6-13)17-14(15)4-3-12-9-20-18(25-2)21-16(12)17;/h9-10,13,19H,3-8H2,1-2H3;1H
InChIKeyMBDGSQJVVHTGGU-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.04
Rot. Bonds3

About (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride

(2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride (PubChem CID 174776362) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride
PubChem CID174776362
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride
SMILESCSc1ncc2c(n1)-c1c(c(OC(C)=O)cn1C1CCNCC1)CC2.Cl
InChIInChI=1S/C18H22N4O2S.ClH/c1-11(23)24-15-10-22(13-5-7-19-8-6-13)17-14(15)4-3-12-9-20-18(25-2)21-16(12)17;/h9-10,13,19H,3-8H2,1-2H3;1H
InChIKeyMBDGSQJVVHTGGU-UHFFFAOYSA-N
XLogP3.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride?
The IUPAC name of (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride (CID 174776362) is (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride.
What is the SMILES notation for (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride?
The canonical SMILES for (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride is CSc1ncc2c(n1)-c1c(c(OC(C)=O)cn1C1CCNCC1)CC2.Cl.
What is the InChIKey of (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride?
The InChIKey is MBDGSQJVVHTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.ClH/c1-11(23)24-15-10-22(13-5-7-19-8-6-13)17-14(15)4-3-12-9-20-18(25-2)21-16(12)17;/h9-10,13,19H,3-8H2,1-2H3;1H.
What are the key properties of (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride?
(2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride has a molecular weight of 394.93 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-9-piperidin-4-yl-5,6-dihydropyrrolo[3,2-h]quinazolin-7-yl) acetate;hydrochloride is sourced from PubChem (CID 174776362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).