2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone

C31H35N5O4 — CID 134489294

IUPAC2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(C(=O)COCCCOC4CNC4)C5)nc3)cc21
InChIInChI=1S/C31H35N5O4/c1-35-27-7-8-32-17-26(27)25-5-3-21(11-28(25)35)22-4-6-29(34-14-22)40-23-12-31(13-23)19-36(20-31)30(37)18-38-9-2-10-39-24-15-33-16-24/h3-8,11,14,17,23-24,33H,2,9-10,12-13,15-16,18-20H2,1H3
InChIKeyAIXYNTNOPAHIDQ-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.55
Rot. Bonds10

About 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone

2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 134489294) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone
PubChem CID134489294
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(C(=O)COCCCOC4CNC4)C5)nc3)cc21
InChIInChI=1S/C31H35N5O4/c1-35-27-7-8-32-17-26(27)25-5-3-21(11-28(25)35)22-4-6-29(34-14-22)40-23-12-31(13-23)19-36(20-31)30(37)18-38-9-2-10-39-24-15-33-16-24/h3-8,11,14,17,23-24,33H,2,9-10,12-13,15-16,18-20H2,1H3
InChIKeyAIXYNTNOPAHIDQ-UHFFFAOYSA-N
XLogP3.55
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone (CID 134489294) is 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC5(C4)CN(C(=O)COCCCOC4CNC4)C5)nc3)cc21.
What is the InChIKey of 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is AIXYNTNOPAHIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-35-27-7-8-32-17-26(27)25-5-3-21(11-28(25)35)22-4-6-29(34-14-22)40-23-12-31(13-23)19-36(20-31)30(37)18-38-9-2-10-39-24-15-33-16-24/h3-8,11,14,17,23-24,33H,2,9-10,12-13,15-16,18-20H2,1H3.
What are the key properties of 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone?
2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 541.65 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-3-yloxy)propoxy]-1-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 134489294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).