4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one

C28H30ClN3O3 — CID 90014022

IUPAC4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cn2)ccn1C1=Cc2ccc(CNCC3CCOCC3)cc2CC1
InChIInChI=1S/C28H30ClN3O3/c29-24-4-5-25(31-18-24)19-35-27-7-10-32(28(33)15-27)26-6-3-22-13-21(1-2-23(22)14-26)17-30-16-20-8-11-34-12-9-20/h1-2,4-5,7,10,13-15,18,20,30H,3,6,8-9,11-12,16-17,19H2
InChIKeyXMOFKWQOVSUHRK-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.94
Rot. Bonds8

About 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one

4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one (PubChem CID 90014022) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
PubChem CID90014022
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cn2)ccn1C1=Cc2ccc(CNCC3CCOCC3)cc2CC1
InChIInChI=1S/C28H30ClN3O3/c29-24-4-5-25(31-18-24)19-35-27-7-10-32(28(33)15-27)26-6-3-22-13-21(1-2-23(22)14-26)17-30-16-20-8-11-34-12-9-20/h1-2,4-5,7,10,13-15,18,20,30H,3,6,8-9,11-12,16-17,19H2
InChIKeyXMOFKWQOVSUHRK-UHFFFAOYSA-N
XLogP4.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one (CID 90014022) is 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one is O=c1cc(OCc2ccc(Cl)cn2)ccn1C1=Cc2ccc(CNCC3CCOCC3)cc2CC1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
The InChIKey is XMOFKWQOVSUHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c29-24-4-5-25(31-18-24)19-35-27-7-10-32(28(33)15-27)26-6-3-22-13-21(1-2-23(22)14-26)17-30-16-20-8-11-34-12-9-20/h1-2,4-5,7,10,13-15,18,20,30H,3,6,8-9,11-12,16-17,19H2.
What are the key properties of 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one?
4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one has a molecular weight of 492.02 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)methoxy]-1-[6-[(oxan-4-ylmethylamino)methyl]-3,4-dihydronaphthalen-2-yl]pyridin-2-one is sourced from PubChem (CID 90014022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).