ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C22H30N6O4 — CID 57444099

IUPACethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)OC(C)(C)C)C3)nc1-2
InChIInChI=1S/C22H30N6O4/c1-6-31-19(29)17-15-8-7-13-11-23-20(25-16(13)18(15)27(5)26-17)24-14-9-10-28(12-14)21(30)32-22(2,3)4/h11,14H,6-10,12H2,1-5H3,(H,23,24,25)
InChIKeyDNTDLXBYKFWYQY-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.57
Rot. Bonds4

About ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 57444099) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID57444099
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nameethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)OC(C)(C)C)C3)nc1-2
InChIInChI=1S/C22H30N6O4/c1-6-31-19(29)17-15-8-7-13-11-23-20(25-16(13)18(15)27(5)26-17)24-14-9-10-28(12-14)21(30)32-22(2,3)4/h11,14H,6-10,12H2,1-5H3,(H,23,24,25)
InChIKeyDNTDLXBYKFWYQY-UHFFFAOYSA-N
XLogP2.57
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 57444099) is ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)OC(C)(C)C)C3)nc1-2.
What is the InChIKey of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is DNTDLXBYKFWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-6-31-19(29)17-15-8-7-13-11-23-20(25-16(13)18(15)27(5)26-17)24-14-9-10-28(12-14)21(30)32-22(2,3)4/h11,14H,6-10,12H2,1-5H3,(H,23,24,25).
What are the key properties of ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 57444099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).