1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline

C27H33ClN4O5 — CID 138698431

IUPAC1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline
SMILES[2H]C([2H])([2H])N1CCN(CCOc2cc(OC3CCOCC3)c3c(c2)N(c2c(Cl)ccc4c2OCO4)CN=C3)CC1
InChIInChI=1S/C27H33ClN4O5/c1-30-6-8-31(9-7-30)10-13-34-20-14-23-21(25(15-20)37-19-4-11-33-12-5-19)16-29-17-32(23)26-22(28)2-3-24-27(26)36-18-35-24/h2-3,14-16,19H,4-13,17-18H2,1H3/i1D3
InChIKeyCVKBFGRKEQACSK-FIBGUPNXSA-N
MW532.06 g/mol
LogP3.78
Rot. Bonds8

About 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline

1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline (PubChem CID 138698431) has the molecular formula C27H33ClN4O5 and a molecular weight of 532.06 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline
PubChem CID138698431
Molecular FormulaC27H33ClN4O5
Molecular Weight532.06 g/mol
Exact Mass531.23
IUPAC Name1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline
SMILES[2H]C([2H])([2H])N1CCN(CCOc2cc(OC3CCOCC3)c3c(c2)N(c2c(Cl)ccc4c2OCO4)CN=C3)CC1
InChIInChI=1S/C27H33ClN4O5/c1-30-6-8-31(9-7-30)10-13-34-20-14-23-21(25(15-20)37-19-4-11-33-12-5-19)16-29-17-32(23)26-22(28)2-3-24-27(26)36-18-35-24/h2-3,14-16,19H,4-13,17-18H2,1H3/i1D3
InChIKeyCVKBFGRKEQACSK-FIBGUPNXSA-N
XLogP3.78
TPSA68.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline?
The IUPAC name of 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline (CID 138698431) is 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline.
What is the SMILES notation for 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline?
The canonical SMILES for 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline is [2H]C([2H])([2H])N1CCN(CCOc2cc(OC3CCOCC3)c3c(c2)N(c2c(Cl)ccc4c2OCO4)CN=C3)CC1.
What is the InChIKey of 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline?
The InChIKey is CVKBFGRKEQACSK-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H33ClN4O5/c1-30-6-8-31(9-7-30)10-13-34-20-14-23-21(25(15-20)37-19-4-11-33-12-5-19)16-29-17-32(23)26-22(28)2-3-24-27(26)36-18-35-24/h2-3,14-16,19H,4-13,17-18H2,1H3/i1D3.
What are the key properties of 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline?
1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline has a molecular weight of 532.06 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]-2H-quinazoline is sourced from PubChem (CID 138698431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).