1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]

C21H29N3O2 — CID 162637875

IUPAC1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
SMILESc1ccc2c3c([nH]c2c1)C1(CCN(CC2CNCCOC2)CC1)OCC3
InChIInChI=1S/C21H29N3O2/c1-2-4-19-17(3-1)18-5-11-26-21(20(18)23-19)6-9-24(10-7-21)14-16-13-22-8-12-25-15-16/h1-4,16,22-23H,5-15H2
InChIKeyAZIGVBMFXOBWAI-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.27
Rot. Bonds2

About 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]

1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] (PubChem CID 162637875) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
PubChem CID162637875
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
SMILESc1ccc2c3c([nH]c2c1)C1(CCN(CC2CNCCOC2)CC1)OCC3
InChIInChI=1S/C21H29N3O2/c1-2-4-19-17(3-1)18-5-11-26-21(20(18)23-19)6-9-24(10-7-21)14-16-13-22-8-12-25-15-16/h1-4,16,22-23H,5-15H2
InChIKeyAZIGVBMFXOBWAI-UHFFFAOYSA-N
XLogP2.27
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] (CID 162637875) is 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] is c1ccc2c3c([nH]c2c1)C1(CCN(CC2CNCCOC2)CC1)OCC3.
What is the InChIKey of 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
The InChIKey is AZIGVBMFXOBWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-2-4-19-17(3-1)18-5-11-26-21(20(18)23-19)6-9-24(10-7-21)14-16-13-22-8-12-25-15-16/h1-4,16,22-23H,5-15H2.
What are the key properties of 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]?
1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] has a molecular weight of 355.48 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4-oxazepan-6-ylmethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 162637875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).