ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate

C20H28N6O4 — CID 57444145

IUPACethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1CCCNC(=O)OC(C)(C)C)-c1nc(N)ncc1CC2
InChIInChI=1S/C20H28N6O4/c1-5-29-17(27)16-13-8-7-12-11-23-18(21)24-14(12)15(13)25-26(16)10-6-9-22-19(28)30-20(2,3)4/h11H,5-10H2,1-4H3,(H,22,28)(H2,21,23,24)
InChIKeyCHKSUQVXWUBMBM-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.11
Rot. Bonds6

About ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate

ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 57444145) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
PubChem CID57444145
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Nameethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1CCCNC(=O)OC(C)(C)C)-c1nc(N)ncc1CC2
InChIInChI=1S/C20H28N6O4/c1-5-29-17(27)16-13-8-7-12-11-23-18(21)24-14(12)15(13)25-26(16)10-6-9-22-19(28)30-20(2,3)4/h11H,5-10H2,1-4H3,(H,22,28)(H2,21,23,24)
InChIKeyCHKSUQVXWUBMBM-UHFFFAOYSA-N
XLogP2.11
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (CID 57444145) is ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)c1c2c(nn1CCCNC(=O)OC(C)(C)C)-c1nc(N)ncc1CC2.
What is the InChIKey of ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The InChIKey is CHKSUQVXWUBMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-5-29-17(27)16-13-8-7-12-11-23-18(21)24-14(12)15(13)25-26(16)10-6-9-22-19(28)30-20(2,3)4/h11H,5-10H2,1-4H3,(H,22,28)(H2,21,23,24).
What are the key properties of ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 57444145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).