(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H33N5O2 — CID 124979726

IUPAC(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1O[C@]2(CCCN(Cc3ccnc(N4CCCC4)n3)CC2)CN1CCc1ccccc1
InChIInChI=1S/C25H33N5O2/c31-24-30(17-10-21-7-2-1-3-8-21)20-25(32-24)11-6-14-28(18-12-25)19-22-9-13-26-23(27-22)29-15-4-5-16-29/h1-3,7-9,13H,4-6,10-12,14-20H2/t25-/m0/s1
InChIKeyMDMAYYXOLJJXHF-VWLOTQADSA-N
MW435.57 g/mol
LogP3.50
Rot. Bonds6

About (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 124979726) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID124979726
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1O[C@]2(CCCN(Cc3ccnc(N4CCCC4)n3)CC2)CN1CCc1ccccc1
InChIInChI=1S/C25H33N5O2/c31-24-30(17-10-21-7-2-1-3-8-21)20-25(32-24)11-6-14-28(18-12-25)19-22-9-13-26-23(27-22)29-15-4-5-16-29/h1-3,7-9,13H,4-6,10-12,14-20H2/t25-/m0/s1
InChIKeyMDMAYYXOLJJXHF-VWLOTQADSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 124979726) is (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1O[C@]2(CCCN(Cc3ccnc(N4CCCC4)n3)CC2)CN1CCc1ccccc1.
What is the InChIKey of (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is MDMAYYXOLJJXHF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33N5O2/c31-24-30(17-10-21-7-2-1-3-8-21)20-25(32-24)11-6-14-28(18-12-25)19-22-9-13-26-23(27-22)29-15-4-5-16-29/h1-3,7-9,13H,4-6,10-12,14-20H2/t25-/m0/s1.
What are the key properties of (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 435.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 124979726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).