(E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C30H30N2O5 — CID 175916126

IUPAC(E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCN(Cc4ccccc4)C34COC4)cc2)cc1OC
InChIInChI=1S/C30H30N2O5/c1-35-27-15-13-25(18-28(27)36-2)26(33)14-10-22-8-11-24(12-9-22)29(34)32-17-16-31(30(32)20-37-21-30)19-23-6-4-3-5-7-23/h3-15,18H,16-17,19-21H2,1-2H3/b14-10+
InChIKeyOHJFXZQUSCOORH-GXDHUFHOSA-N
MW498.58 g/mol
LogP4.28
Rot. Bonds8

About (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 175916126) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID175916126
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name(E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCN(Cc4ccccc4)C34COC4)cc2)cc1OC
InChIInChI=1S/C30H30N2O5/c1-35-27-15-13-25(18-28(27)36-2)26(33)14-10-22-8-11-24(12-9-22)29(34)32-17-16-31(30(32)20-37-21-30)19-23-6-4-3-5-7-23/h3-15,18H,16-17,19-21H2,1-2H3/b14-10+
InChIKeyOHJFXZQUSCOORH-GXDHUFHOSA-N
XLogP4.28
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(1-benzyl-8-cyclopropyl-1,4,8-triazaspiro[4.5]decane-4-carbonyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175916200
(E)-3-[3-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-pyridin-4-ylprop-2-en-1-one
CID 175916115
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
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(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
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CID 8859274
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CID 7947742
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
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(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 175916126) is (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCN(Cc4ccccc4)C34COC4)cc2)cc1OC.
What is the InChIKey of (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OHJFXZQUSCOORH-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-35-27-15-13-25(18-28(27)36-2)26(33)14-10-22-8-11-24(12-9-22)29(34)32-17-16-31(30(32)20-37-21-30)19-23-6-4-3-5-7-23/h3-15,18H,16-17,19-21H2,1-2H3/b14-10+.
What are the key properties of (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 498.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-benzyl-2-oxa-5,8-diazaspiro[3.4]octane-8-carbonyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175916126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).