6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione

C30H30N4O7S — CID 163914345

IUPAC6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc6[nH]c(=O)[nH]c(=O)c6c5)C4)ccc1c23
InChIInChI=1S/C30H30N4O7S/c1-41-14-4-13-34-25-11-8-18(21-6-2-7-22(27(21)25)29(34)37)15-26(35)19-5-3-12-33(17-19)42(39,40)20-9-10-24-23(16-20)28(36)32-30(38)31-24/h2,6-11,16,19H,3-5,12-15,17H2,1H3,(H2,31,32,36,38)
InChIKeyQUXPXEOKACZSPR-UHFFFAOYSA-N
MW590.66 g/mol
LogP2.58
Rot. Bonds9

About 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione

6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione (PubChem CID 163914345) has the molecular formula C30H30N4O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
PubChem CID163914345
Molecular FormulaC30H30N4O7S
Molecular Weight590.66 g/mol
Exact Mass590.18
IUPAC Name6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc6[nH]c(=O)[nH]c(=O)c6c5)C4)ccc1c23
InChIInChI=1S/C30H30N4O7S/c1-41-14-4-13-34-25-11-8-18(21-6-2-7-22(27(21)25)29(34)37)15-26(35)19-5-3-12-33(17-19)42(39,40)20-9-10-24-23(16-20)28(36)32-30(38)31-24/h2,6-11,16,19H,3-5,12-15,17H2,1H3,(H2,31,32,36,38)
InChIKeyQUXPXEOKACZSPR-UHFFFAOYSA-N
XLogP2.58
TPSA149.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione (CID 163914345) is 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc6[nH]c(=O)[nH]c(=O)c6c5)C4)ccc1c23.
What is the InChIKey of 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
The InChIKey is QUXPXEOKACZSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7S/c1-41-14-4-13-34-25-11-8-18(21-6-2-7-22(27(21)25)29(34)37)15-26(35)19-5-3-12-33(17-19)42(39,40)20-9-10-24-23(16-20)28(36)32-30(38)31-24/h2,6-11,16,19H,3-5,12-15,17H2,1H3,(H2,31,32,36,38).
What are the key properties of 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione has a molecular weight of 590.66 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 163914345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).