3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

C21H21ClN4O3 — CID 71798917

IUPAC3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H21ClN4O3/c22-15-5-6-19(23-13-15)29-16-7-10-25(11-8-16)20(27)9-12-26-14-24-18-4-2-1-3-17(18)21(26)28/h1-6,13-14,16H,7-12H2
InChIKeyKHXACKTXJJAIEI-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.90
Rot. Bonds5

About 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 71798917) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID71798917
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H21ClN4O3/c22-15-5-6-19(23-13-15)29-16-7-10-25(11-8-16)20(27)9-12-26-14-24-18-4-2-1-3-17(18)21(26)28/h1-6,13-14,16H,7-12H2
InChIKeyKHXACKTXJJAIEI-UHFFFAOYSA-N
XLogP2.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 71798917) is 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is O=C(CCn1cnc2ccccc2c1=O)N1CCC(Oc2ccc(Cl)cn2)CC1.
What is the InChIKey of 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is KHXACKTXJJAIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-15-5-6-19(23-13-15)29-16-7-10-25(11-8-16)20(27)9-12-26-14-24-18-4-2-1-3-17(18)21(26)28/h1-6,13-14,16H,7-12H2.
What are the key properties of 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 412.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 71798917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).