(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C27H33N3O3 — CID 124977860

IUPAC(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1O[C@]2(CCCN(C(=O)c3ccccc3CN3CCCC3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C27H33N3O3/c31-25(24-12-5-4-11-23(24)20-28-15-6-7-16-28)29-17-8-13-27(14-18-29)21-30(26(32)33-27)19-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2/t27-/m0/s1
InChIKeyLPNOMODPQUTIHF-MHZLTWQESA-N
MW447.58 g/mol
LogP4.30
Rot. Bonds5

About (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 124977860) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID124977860
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1O[C@]2(CCCN(C(=O)c3ccccc3CN3CCCC3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C27H33N3O3/c31-25(24-12-5-4-11-23(24)20-28-15-6-7-16-28)29-17-8-13-27(14-18-29)21-30(26(32)33-27)19-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2/t27-/m0/s1
InChIKeyLPNOMODPQUTIHF-MHZLTWQESA-N
XLogP4.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
(5R)-3-benzyl-7-(2,2-diphenylacetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125003734
(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124961420
(5R)-3-[(4-fluorophenyl)methyl]-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459136
8-(2,6-dichlorobenzoyl)-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992888
(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129457548
(5S)-3-benzyl-7-[2-(2-morpholin-4-ylethoxy)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129455124
8-(2,3-dimethylbenzoyl)-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902227
3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151906
3-benzyl-7-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 132773198

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 124977860) is (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1O[C@]2(CCCN(C(=O)c3ccccc3CN3CCCC3)CC2)CN1Cc1ccccc1.
What is the InChIKey of (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is LPNOMODPQUTIHF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N3O3/c31-25(24-12-5-4-11-23(24)20-28-15-6-7-16-28)29-17-8-13-27(14-18-29)21-30(26(32)33-27)19-22-9-2-1-3-10-22/h1-5,9-12H,6-8,13-21H2/t27-/m0/s1.
What are the key properties of (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 447.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 124977860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).