7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline

C26H32FN5O — CID 57447828

IUPAC7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(-n3cccn3)nc2)C1
InChIInChI=1S/C26H32FN5O/c1-30-18-21-16-23(33-15-3-11-31-13-8-22(27)9-14-31)5-6-24(21)25(19-30)20-4-7-26(28-17-20)32-12-2-10-29-32/h2,4-7,10,12,16-17,22,25H,3,8-9,11,13-15,18-19H2,1H3
InChIKeyDOGZCKPRKDLMRP-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.05
Rot. Bonds7

About 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline

7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 57447828) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID57447828
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(-n3cccn3)nc2)C1
InChIInChI=1S/C26H32FN5O/c1-30-18-21-16-23(33-15-3-11-31-13-8-22(27)9-14-31)5-6-24(21)25(19-30)20-4-7-26(28-17-20)32-12-2-10-29-32/h2,4-7,10,12,16-17,22,25H,3,8-9,11,13-15,18-19H2,1H3
InChIKeyDOGZCKPRKDLMRP-UHFFFAOYSA-N
XLogP4.05
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 57447828) is 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(-n3cccn3)nc2)C1.
What is the InChIKey of 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DOGZCKPRKDLMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-30-18-21-16-23(33-15-3-11-31-13-8-22(27)9-14-31)5-6-24(21)25(19-30)20-4-7-26(28-17-20)32-12-2-10-29-32/h2,4-7,10,12,16-17,22,25H,3,8-9,11,13-15,18-19H2,1H3.
What are the key properties of 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline?
7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 449.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-4-(6-pyrazol-1-yl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 57447828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).