2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone

C27H36N2O2 — CID 122664448

IUPAC2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(N1CCCN(CCCc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H36N2O2/c30-26(27(31,25-16-7-8-17-25)24-14-5-2-6-15-24)29-20-10-19-28(21-22-29)18-9-13-23-11-3-1-4-12-23/h1-6,11-12,14-15,25,31H,7-10,13,16-22H2
InChIKeyMQJUEOGIQDZHNU-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.23
Rot. Bonds7

About 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone

2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 122664448) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID122664448
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(N1CCCN(CCCc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H36N2O2/c30-26(27(31,25-16-7-8-17-25)24-14-5-2-6-15-24)29-20-10-19-28(21-22-29)18-9-13-23-11-3-1-4-12-23/h1-6,11-12,14-15,25,31H,7-10,13,16-22H2
InChIKeyMQJUEOGIQDZHNU-UHFFFAOYSA-N
XLogP4.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone (CID 122664448) is 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone is O=C(N1CCCN(CCCc2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MQJUEOGIQDZHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c30-26(27(31,25-16-7-8-17-25)24-14-5-2-6-15-24)29-20-10-19-28(21-22-29)18-9-13-23-11-3-1-4-12-23/h1-6,11-12,14-15,25,31H,7-10,13,16-22H2.
What are the key properties of 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone?
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 420.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 122664448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).