ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C20H26N6O3 — CID 45141159

IUPACethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(C)=O)CC3)nc1-2
InChIInChI=1S/C20H26N6O3/c1-4-29-19(28)17-15-6-5-13-11-21-20(23-16(13)18(15)25(3)24-17)22-14-7-9-26(10-8-14)12(2)27/h11,14H,4-10H2,1-3H3,(H,21,22,23)
InChIKeyBIEMJFQDZSSPQP-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.58
Rot. Bonds4

About ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 45141159) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID45141159
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Nameethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(C)=O)CC3)nc1-2
InChIInChI=1S/C20H26N6O3/c1-4-29-19(28)17-15-6-5-13-11-21-20(23-16(13)18(15)25(3)24-17)22-14-7-9-26(10-8-14)12(2)27/h11,14H,4-10H2,1-3H3,(H,21,22,23)
InChIKeyBIEMJFQDZSSPQP-UHFFFAOYSA-N
XLogP1.58
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 45141159) is ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(C)=O)CC3)nc1-2.
What is the InChIKey of ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is BIEMJFQDZSSPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-4-29-19(28)17-15-6-5-13-11-21-20(23-16(13)18(15)25(3)24-17)22-14-7-9-26(10-8-14)12(2)27/h11,14H,4-10H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 45141159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).