4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine

C31H36ClN5O2 — CID 46898659

IUPAC4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine
SMILESC[C@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C31H36ClN5O2/c1-23-4-2-13-35(23)14-3-17-39-31-28-20-25(26-8-12-30(33-21-26)36-15-18-38-19-16-36)7-11-29(28)37(34-31)22-24-5-9-27(32)10-6-24/h5-12,20-21,23H,2-4,13-19,22H2,1H3/t23-/m0/s1
InChIKeyBDZXHJKZIBGYHE-QHCPKHFHSA-N
MW546.12 g/mol
LogP5.89
Rot. Bonds9

About 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine

4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine (PubChem CID 46898659) has the molecular formula C31H36ClN5O2 and a molecular weight of 546.12 g/mol. Its IUPAC name is 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine
PubChem CID46898659
Molecular FormulaC31H36ClN5O2
Molecular Weight546.12 g/mol
Exact Mass545.26
IUPAC Name4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine
SMILESC[C@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C31H36ClN5O2/c1-23-4-2-13-35(23)14-3-17-39-31-28-20-25(26-8-12-30(33-21-26)36-15-18-38-19-16-36)7-11-29(28)37(34-31)22-24-5-9-27(32)10-6-24/h5-12,20-21,23H,2-4,13-19,22H2,1H3/t23-/m0/s1
InChIKeyBDZXHJKZIBGYHE-QHCPKHFHSA-N
XLogP5.89
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.12
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine (CID 46898659) is 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine is C[C@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(N4CCOCC4)nc3)cc12.
What is the InChIKey of 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine?
The InChIKey is BDZXHJKZIBGYHE-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H36ClN5O2/c1-23-4-2-13-35(23)14-3-17-39-31-28-20-25(26-8-12-30(33-21-26)36-15-18-38-19-16-36)7-11-29(28)37(34-31)22-24-5-9-27(32)10-6-24/h5-12,20-21,23H,2-4,13-19,22H2,1H3/t23-/m0/s1.
What are the key properties of 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine?
4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine has a molecular weight of 546.12 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazol-5-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 46898659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).