(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone

C29H34N2O3 — CID 123690648

IUPAC(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)C3=CC(c4ccccc4)=NC3C)CC2)C1
InChIInChI=1S/C29H34N2O3/c1-3-33-24-18-27(23-12-8-5-9-13-23)34-29(20-24)14-16-31(17-15-29)28(32)25-19-26(30-21(25)2)22-10-6-4-7-11-22/h4-13,19,21,24,27H,3,14-18,20H2,1-2H3
InChIKeyREFHCYMHEXJBBJ-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.12
Rot. Bonds5

About (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone

(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone (PubChem CID 123690648) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone
PubChem CID123690648
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)C3=CC(c4ccccc4)=NC3C)CC2)C1
InChIInChI=1S/C29H34N2O3/c1-3-33-24-18-27(23-12-8-5-9-13-23)34-29(20-24)14-16-31(17-15-29)28(32)25-19-26(30-21(25)2)22-10-6-4-7-11-22/h4-13,19,21,24,27H,3,14-18,20H2,1-2H3
InChIKeyREFHCYMHEXJBBJ-UHFFFAOYSA-N
XLogP5.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone?
The IUPAC name of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone (CID 123690648) is (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone.
What is the SMILES notation for (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone?
The canonical SMILES for (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone is CCOC1CC(c2ccccc2)OC2(CCN(C(=O)C3=CC(c4ccccc4)=NC3C)CC2)C1.
What is the InChIKey of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone?
The InChIKey is REFHCYMHEXJBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-33-24-18-27(23-12-8-5-9-13-23)34-29(20-24)14-16-31(17-15-29)28(32)25-19-26(30-21(25)2)22-10-6-4-7-11-22/h4-13,19,21,24,27H,3,14-18,20H2,1-2H3.
What are the key properties of (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone?
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone has a molecular weight of 458.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone is sourced from PubChem (CID 123690648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).