(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C25H30ClN3O3 — CID 129455940

IUPAC(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1O[C@]2(CCN(Cc3ccccc3OCCN3CCCC3)C2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O3/c26-21-7-9-22(10-8-21)29-19-25(32-24(29)30)11-14-28(18-25)17-20-5-1-2-6-23(20)31-16-15-27-12-3-4-13-27/h1-2,5-10H,3-4,11-19H2/t25-/m0/s1
InChIKeyKAEYCKGIZYEPCR-VWLOTQADSA-N
MW455.99 g/mol
LogP4.42
Rot. Bonds7

About (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 129455940) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID129455940
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1O[C@]2(CCN(Cc3ccccc3OCCN3CCCC3)C2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O3/c26-21-7-9-22(10-8-21)29-19-25(32-24(29)30)11-14-28(18-25)17-20-5-1-2-6-23(20)31-16-15-27-12-3-4-13-27/h1-2,5-10H,3-4,11-19H2/t25-/m0/s1
InChIKeyKAEYCKGIZYEPCR-VWLOTQADSA-N
XLogP4.42
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-7-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110150171
(5R)-9-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95896895
7-[2-(2-morpholin-4-ylethoxy)benzoyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110151711
(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990039
(3R)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990038
3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 155986186
1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129457548
(5R)-3-(4-chlorophenyl)-7-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125021100
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
2-[2-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 107713118
9-[(2-chlorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986013

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 129455940) is (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C1O[C@]2(CCN(Cc3ccccc3OCCN3CCCC3)C2)CN1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is KAEYCKGIZYEPCR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c26-21-7-9-22(10-8-21)29-19-25(32-24(29)30)11-14-28(18-25)17-20-5-1-2-6-23(20)31-16-15-27-12-3-4-13-27/h1-2,5-10H,3-4,11-19H2/t25-/m0/s1.
What are the key properties of (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 455.99 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 129455940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).