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

C25H30N6O4 — CID 68937944

IUPACethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1CCNC(=O)OC(C)(C)C)-c1nc(Nc3ccccc3)ncc1CC2
InChIInChI=1S/C25H30N6O4/c1-5-34-22(32)21-18-12-11-16-15-27-23(28-17-9-7-6-8-10-17)29-19(16)20(18)30-31(21)14-13-26-24(33)35-25(2,3)4/h6-10,15H,5,11-14H2,1-4H3,(H,26,33)(H,27,28,29)
InChIKeyVQTMJXZOFMWOFI-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.88
Rot. Bonds7

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

ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 68937944) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
PubChem CID68937944
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Nameethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1CCNC(=O)OC(C)(C)C)-c1nc(Nc3ccccc3)ncc1CC2
InChIInChI=1S/C25H30N6O4/c1-5-34-22(32)21-18-12-11-16-15-27-23(28-17-9-7-6-8-10-17)29-19(16)20(18)30-31(21)14-13-26-24(33)35-25(2,3)4/h6-10,15H,5,11-14H2,1-4H3,(H,26,33)(H,27,28,29)
InChIKeyVQTMJXZOFMWOFI-UHFFFAOYSA-N
XLogP3.88
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (CID 68937944) is ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)c1c2c(nn1CCNC(=O)OC(C)(C)C)-c1nc(Nc3ccccc3)ncc1CC2.
What is the InChIKey of ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The InChIKey is VQTMJXZOFMWOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-5-34-22(32)21-18-12-11-16-15-27-23(28-17-9-7-6-8-10-17)29-19(16)20(18)30-31(21)14-13-26-24(33)35-25(2,3)4/h6-10,15H,5,11-14H2,1-4H3,(H,26,33)(H,27,28,29).
What are the key properties of ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-anilino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68937944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).