cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C28H33N3O2 — CID 144586737

IUPACcyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCCN1C(=O)C2(CC2)N=C1c1ccc(-c2cccc(C)c2)cc1.O=C(C1CC1)N1CCCC1
InChIInChI=1S/C20H20N2O.C8H13NO/c1-3-22-18(21-20(11-12-20)19(22)23)16-9-7-15(8-10-16)17-6-4-5-14(2)13-17;10-8(7-3-4-7)9-5-1-2-6-9/h4-10,13H,3,11-12H2,1-2H3;7H,1-6H2
InChIKeyJKWGHCAVHVPADQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.82
Rot. Bonds4

About cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 144586737) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Namecyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID144586737
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Namecyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCCN1C(=O)C2(CC2)N=C1c1ccc(-c2cccc(C)c2)cc1.O=C(C1CC1)N1CCCC1
InChIInChI=1S/C20H20N2O.C8H13NO/c1-3-22-18(21-20(11-12-20)19(22)23)16-9-7-15(8-10-16)17-6-4-5-14(2)13-17;10-8(7-3-4-7)9-5-1-2-6-9/h4-10,13H,3,11-12H2,1-2H3;7H,1-6H2
InChIKeyJKWGHCAVHVPADQ-UHFFFAOYSA-N
XLogP4.82
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 144586737) is cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is CCN1C(=O)C2(CC2)N=C1c1ccc(-c2cccc(C)c2)cc1.O=C(C1CC1)N1CCCC1.
What is the InChIKey of cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is JKWGHCAVHVPADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C8H13NO/c1-3-22-18(21-20(11-12-20)19(22)23)16-9-7-15(8-10-16)17-6-4-5-14(2)13-17;10-8(7-3-4-7)9-5-1-2-6-9/h4-10,13H,3,11-12H2,1-2H3;7H,1-6H2.
What are the key properties of cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 443.59 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 144586737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).