5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one

C28H29N5O2S — CID 4046734

IUPAC5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
SMILESCC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(Cc4c[nH]c5ccccc45)C(=O)N23)C1
InChIInChI=1S/C28H29N5O2S/c1-17-11-18(2)15-32(14-17)25(34)16-36-28-31-23-10-6-4-8-21(23)26-30-24(27(35)33(26)28)12-19-13-29-22-9-5-3-7-20(19)22/h3-10,13,17-18,24,29H,11-12,14-16H2,1-2H3
InChIKeyKEJFEGKATNXCPA-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.61
Rot. Bonds4

About 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one

5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one (PubChem CID 4046734) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
PubChem CID4046734
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
SMILESCC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(Cc4c[nH]c5ccccc45)C(=O)N23)C1
InChIInChI=1S/C28H29N5O2S/c1-17-11-18(2)15-32(14-17)25(34)16-36-28-31-23-10-6-4-8-21(23)26-30-24(27(35)33(26)28)12-19-13-29-22-9-5-3-7-20(19)22/h3-10,13,17-18,24,29H,11-12,14-16H2,1-2H3
InChIKeyKEJFEGKATNXCPA-UHFFFAOYSA-N
XLogP4.61
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one (CID 4046734) is 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one is CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(Cc4c[nH]c5ccccc45)C(=O)N23)C1.
What is the InChIKey of 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one?
The InChIKey is KEJFEGKATNXCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-17-11-18(2)15-32(14-17)25(34)16-36-28-31-23-10-6-4-8-21(23)26-30-24(27(35)33(26)28)12-19-13-29-22-9-5-3-7-20(19)22/h3-10,13,17-18,24,29H,11-12,14-16H2,1-2H3.
What are the key properties of 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one?
5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one has a molecular weight of 499.64 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).