5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]

C24H35N3 — CID 13294621

IUPAC5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
SMILESCC1CCCCN1CCN1c2ccccc2N=C2CCCC2C12CCCC2
InChIInChI=1S/C24H35N3/c1-19-9-4-7-16-26(19)17-18-27-23-13-3-2-11-22(23)25-21-12-8-10-20(21)24(27)14-5-6-15-24/h2-3,11,13,19-20H,4-10,12,14-18H2,1H3
InChIKeyAINANDTVTHPHRI-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.57
Rot. Bonds3

About 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]

5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] (PubChem CID 13294621) has the molecular formula C24H35N3 and a molecular weight of 365.57 g/mol. Its IUPAC name is 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane].

Molecular Properties

Compound Name5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
PubChem CID13294621
Molecular FormulaC24H35N3
Molecular Weight365.57 g/mol
Exact Mass365.28
IUPAC Name5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
SMILESCC1CCCCN1CCN1c2ccccc2N=C2CCCC2C12CCCC2
InChIInChI=1S/C24H35N3/c1-19-9-4-7-16-26(19)17-18-27-23-13-3-2-11-22(23)25-21-12-8-10-20(21)24(27)14-5-6-15-24/h2-3,11,13,19-20H,4-10,12,14-18H2,1H3
InChIKeyAINANDTVTHPHRI-UHFFFAOYSA-N
XLogP5.57
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
The IUPAC name of 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] (CID 13294621) is 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane].
What is the SMILES notation for 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
The canonical SMILES for 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] is CC1CCCCN1CCN1c2ccccc2N=C2CCCC2C12CCCC2.
What is the InChIKey of 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
The InChIKey is AINANDTVTHPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3/c1-19-9-4-7-16-26(19)17-18-27-23-13-3-2-11-22(23)25-21-12-8-10-20(21)24(27)14-5-6-15-24/h2-3,11,13,19-20H,4-10,12,14-18H2,1H3.
What are the key properties of 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] has a molecular weight of 365.57 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] is sourced from PubChem (CID 13294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).