2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

C23H26N6O3S — CID 52942083

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCn1cc(C(N)=O)c2c1-c1nc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)ncc1CC2
InChIInChI=1S/C23H26N6O3S/c1-28-14-19(22(24)30)18-8-7-15-13-25-23(27-20(15)21(18)28)26-16-9-11-29(12-10-16)33(31,32)17-5-3-2-4-6-17/h2-6,13-14,16H,7-12H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyLDTOTGIFPXIEOT-UHFFFAOYSA-N
MW466.57 g/mol
LogP1.94
Rot. Bonds5

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (PubChem CID 52942083) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
PubChem CID52942083
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCn1cc(C(N)=O)c2c1-c1nc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)ncc1CC2
InChIInChI=1S/C23H26N6O3S/c1-28-14-19(22(24)30)18-8-7-15-13-25-23(27-20(15)21(18)28)26-16-9-11-29(12-10-16)33(31,32)17-5-3-2-4-6-17/h2-6,13-14,16H,7-12H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyLDTOTGIFPXIEOT-UHFFFAOYSA-N
XLogP1.94
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (CID 52942083) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is Cn1cc(C(N)=O)c2c1-c1nc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)ncc1CC2.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The InChIKey is LDTOTGIFPXIEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-28-14-19(22(24)30)18-8-7-15-13-25-23(27-20(15)21(18)28)26-16-9-11-29(12-10-16)33(31,32)17-5-3-2-4-6-17/h2-6,13-14,16H,7-12H2,1H3,(H2,24,30)(H,25,26,27).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-9-methyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is sourced from PubChem (CID 52942083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).