5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]

C23H33N3 — CID 13294620

IUPAC5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
SMILESc1ccc2c(c1)N=C1CCCC1C1(CCCC1)N2CCN1CCCCC1
InChIInChI=1S/C23H33N3/c1-6-15-25(16-7-1)17-18-26-22-12-3-2-10-21(22)24-20-11-8-9-19(20)23(26)13-4-5-14-23/h2-3,10,12,19H,1,4-9,11,13-18H2
InChIKeyCVEFJTDIBXOIRO-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.18
Rot. Bonds3

About 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]

5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] (PubChem CID 13294620) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane].

Molecular Properties

Compound Name5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
PubChem CID13294620
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
SMILESc1ccc2c(c1)N=C1CCCC1C1(CCCC1)N2CCN1CCCCC1
InChIInChI=1S/C23H33N3/c1-6-15-25(16-7-1)17-18-26-22-12-3-2-10-21(22)24-20-11-8-9-19(20)23(26)13-4-5-14-23/h2-3,10,12,19H,1,4-9,11,13-18H2
InChIKeyCVEFJTDIBXOIRO-UHFFFAOYSA-N
XLogP5.18
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
The IUPAC name of 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] (CID 13294620) is 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane].
What is the SMILES notation for 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
The canonical SMILES for 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] is c1ccc2c(c1)N=C1CCCC1C1(CCCC1)N2CCN1CCCCC1.
What is the InChIKey of 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
The InChIKey is CVEFJTDIBXOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3/c1-6-15-25(16-7-1)17-18-26-22-12-3-2-10-21(22)24-20-11-8-9-19(20)23(26)13-4-5-14-23/h2-3,10,12,19H,1,4-9,11,13-18H2.
What are the key properties of 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]?
5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] has a molecular weight of 351.54 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane] is sourced from PubChem (CID 13294620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).