2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H29FN4O — CID 92608957

IUPAC2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCc2nc([C@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1
InChIInChI=1S/C22H29FN4O/c1-26-12-9-21-18(15-26)14-24-22(25-21)17-4-2-10-27(16-17)11-3-13-28-20-7-5-19(23)6-8-20/h5-8,14,17H,2-4,9-13,15-16H2,1H3/t17-/m0/s1
InChIKeyQTNSZJACMOZVDH-KRWDZBQOSA-N
MW384.50 g/mol
LogP3.25
Rot. Bonds6

About 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 92608957) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID92608957
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCc2nc([C@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1
InChIInChI=1S/C22H29FN4O/c1-26-12-9-21-18(15-26)14-24-22(25-21)17-4-2-10-27(16-17)11-3-13-28-20-7-5-19(23)6-8-20/h5-8,14,17H,2-4,9-13,15-16H2,1H3/t17-/m0/s1
InChIKeyQTNSZJACMOZVDH-KRWDZBQOSA-N
XLogP3.25
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 92608957) is 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CN1CCc2nc([C@H]3CCCN(CCCOc4ccc(F)cc4)C3)ncc2C1.
What is the InChIKey of 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is QTNSZJACMOZVDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-26-12-9-21-18(15-26)14-24-22(25-21)17-4-2-10-27(16-17)11-3-13-28-20-7-5-19(23)6-8-20/h5-8,14,17H,2-4,9-13,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 384.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3-(4-fluorophenoxy)propyl]piperidin-3-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 92608957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).