3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

C25H28N4O7 — CID 15995691

IUPAC3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H28N4O7/c1-33-20-12-17-18(13-21(20)34-2)26-25(32)29(24(17)31)6-5-23(30)28-9-7-27(8-10-28)14-16-3-4-19-22(11-16)36-15-35-19/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,26,32)
InChIKeyPCZSFDVUNYTLEZ-UHFFFAOYSA-N
MW496.52 g/mol
LogP1.17
Rot. Bonds7

About 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 15995691) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
PubChem CID15995691
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H28N4O7/c1-33-20-12-17-18(13-21(20)34-2)26-25(32)29(24(17)31)6-5-23(30)28-9-7-27(8-10-28)14-16-3-4-19-22(11-16)36-15-35-19/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,26,32)
InChIKeyPCZSFDVUNYTLEZ-UHFFFAOYSA-N
XLogP1.17
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione (CID 15995691) is 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The InChIKey is PCZSFDVUNYTLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-33-20-12-17-18(13-21(20)34-2)26-25(32)29(24(17)31)6-5-23(30)28-9-7-27(8-10-28)14-16-3-4-19-22(11-16)36-15-35-19/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,26,32).
What are the key properties of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?
3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione has a molecular weight of 496.52 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 15995691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).