2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C25H33ClN4O3 — CID 131954128

IUPAC2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(C3C(=O)Nc4cc(Cl)ccc43)CC2)NC2CCCCC12
InChIInChI=1S/C25H33ClN4O3/c26-16-8-9-17-20(14-16)28-25(33)23(17)15-10-12-30(13-11-15)22(31)7-3-6-21-27-19-5-2-1-4-18(19)24(32)29-21/h8-9,14-15,18-19,21,23,27H,1-7,10-13H2,(H,28,33)(H,29,32)
InChIKeyKJBMDQAYWDGGNO-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954128) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954128
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(C3C(=O)Nc4cc(Cl)ccc43)CC2)NC2CCCCC12
InChIInChI=1S/C25H33ClN4O3/c26-16-8-9-17-20(14-16)28-25(33)23(17)15-10-12-30(13-11-15)22(31)7-3-6-21-27-19-5-2-1-4-18(19)24(32)29-21/h8-9,14-15,18-19,21,23,27H,1-7,10-13H2,(H,28,33)(H,29,32)
InChIKeyKJBMDQAYWDGGNO-UHFFFAOYSA-N
XLogP3.39
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954128) is 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(C3C(=O)Nc4cc(Cl)ccc43)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is KJBMDQAYWDGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c26-16-8-9-17-20(14-16)28-25(33)23(17)15-10-12-30(13-11-15)22(31)7-3-6-21-27-19-5-2-1-4-18(19)24(32)29-21/h8-9,14-15,18-19,21,23,27H,1-7,10-13H2,(H,28,33)(H,29,32).
What are the key properties of 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 473.02 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).