8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide

C22H25N7O3 — CID 56644814

IUPAC8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1noc(C(N)=O)c1CC2
InChIInChI=1S/C22H25N7O3/c1-28-7-9-29(10-8-28)14-4-6-16(17(11-14)31-2)25-22-24-12-13-3-5-15-19(18(13)26-22)27-32-20(15)21(23)30/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,23,30)(H,24,25,26)
InChIKeySJDGRMKVYHUBSP-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.83
Rot. Bonds5

About 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide

8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide (PubChem CID 56644814) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
PubChem CID56644814
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1noc(C(N)=O)c1CC2
InChIInChI=1S/C22H25N7O3/c1-28-7-9-29(10-8-28)14-4-6-16(17(11-14)31-2)25-22-24-12-13-3-5-15-19(18(13)26-22)27-32-20(15)21(23)30/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,23,30)(H,24,25,26)
InChIKeySJDGRMKVYHUBSP-UHFFFAOYSA-N
XLogP1.83
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide (CID 56644814) is 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1noc(C(N)=O)c1CC2.
What is the InChIKey of 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The InChIKey is SJDGRMKVYHUBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-28-7-9-29(10-8-28)14-4-6-16(17(11-14)31-2)25-22-24-12-13-3-5-15-19(18(13)26-22)27-32-20(15)21(23)30/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,23,30)(H,24,25,26).
What are the key properties of 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is sourced from PubChem (CID 56644814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).