1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H42N4O4 — CID 130201035

IUPAC1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC(=O)N1CC(O)C(O)C1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H42N4O4/c1-29(2)28(22-9-4-3-5-10-22)14-12-27(13-15-28)20-30(26(36)32(27)17-21-7-6-8-21)16-11-25(35)31-18-23(33)24(34)19-31/h3-5,9-10,21,23-24,33-34H,6-8,11-20H2,1-2H3
InChIKeyZRAJKPPXGGEZII-UHFFFAOYSA-N
MW498.67 g/mol
LogP2.25
Rot. Bonds7

About 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201035) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201035
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC(=O)N1CC(O)C(O)C1)C(=O)N2CC1CCC1
InChIInChI=1S/C28H42N4O4/c1-29(2)28(22-9-4-3-5-10-22)14-12-27(13-15-28)20-30(26(36)32(27)17-21-7-6-8-21)16-11-25(35)31-18-23(33)24(34)19-31/h3-5,9-10,21,23-24,33-34H,6-8,11-20H2,1-2H3
InChIKeyZRAJKPPXGGEZII-UHFFFAOYSA-N
XLogP2.25
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201035) is 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CCC(=O)N1CC(O)C(O)C1)C(=O)N2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZRAJKPPXGGEZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-29(2)28(22-9-4-3-5-10-22)14-12-27(13-15-28)20-30(26(36)32(27)17-21-7-6-8-21)16-11-25(35)31-18-23(33)24(34)19-31/h3-5,9-10,21,23-24,33-34H,6-8,11-20H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 498.67 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).