1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one

C27H34N2O3 — CID 162125829

IUPAC1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2)CC(C)O3)c1
InChIInChI=1S/C27H34N2O3/c1-21(30)17-24-8-6-7-23(18-24)11-14-28-15-12-27(13-16-28)20-29(19-22(2)32-27)26(31)25-9-4-3-5-10-25/h3-10,18,22H,11-17,19-20H2,1-2H3
InChIKeyZHZYYERWQQASRZ-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.76
Rot. Bonds6

About 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one

1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one (PubChem CID 162125829) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
PubChem CID162125829
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2)CC(C)O3)c1
InChIInChI=1S/C27H34N2O3/c1-21(30)17-24-8-6-7-23(18-24)11-14-28-15-12-27(13-16-28)20-29(19-22(2)32-27)26(31)25-9-4-3-5-10-25/h3-10,18,22H,11-17,19-20H2,1-2H3
InChIKeyZHZYYERWQQASRZ-UHFFFAOYSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one (CID 162125829) is 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one is CC(=O)Cc1cccc(CCN2CCC3(CC2)CN(C(=O)c2ccccc2)CC(C)O3)c1.
What is the InChIKey of 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one?
The InChIKey is ZHZYYERWQQASRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-21(30)17-24-8-6-7-23(18-24)11-14-28-15-12-27(13-16-28)20-29(19-22(2)32-27)26(31)25-9-4-3-5-10-25/h3-10,18,22H,11-17,19-20H2,1-2H3.
What are the key properties of 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one?
1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one has a molecular weight of 434.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one is sourced from PubChem (CID 162125829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).