1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C25H34N4O2S — CID 18578654

IUPAC1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2
InChIInChI=1S/C25H34N4O2S/c1-3-27(4-2)15-9-17-29-22-14-7-12-20(22)24(26-25(29)31)32-18-23(30)28-16-8-11-19-10-5-6-13-21(19)28/h5-6,10,13H,3-4,7-9,11-12,14-18H2,1-2H3
InChIKeyKGGBLMHYBUUTKF-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.54
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 18578654) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID18578654
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2
InChIInChI=1S/C25H34N4O2S/c1-3-27(4-2)15-9-17-29-22-14-7-12-20(22)24(26-25(29)31)32-18-23(30)28-16-8-11-19-10-5-6-13-21(19)28/h5-6,10,13H,3-4,7-9,11-12,14-18H2,1-2H3
InChIKeyKGGBLMHYBUUTKF-UHFFFAOYSA-N
XLogP3.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 18578654) is 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCN(CC)CCCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is KGGBLMHYBUUTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-3-27(4-2)15-9-17-29-22-14-7-12-20(22)24(26-25(29)31)32-18-23(30)28-16-8-11-19-10-5-6-13-21(19)28/h5-6,10,13H,3-4,7-9,11-12,14-18H2,1-2H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 454.64 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 18578654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).