(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione

C25H29N5O3 — CID 92574331

IUPAC(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
SMILESO=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCC[C@@H](c4ccccc4)C3)CC2)Nc2ncccc21
InChIInChI=1S/C25H29N5O3/c31-21-10-11-25(27-23-20(24(33)28-25)9-4-13-26-23)12-15-30(21)17-22(32)29-14-5-8-19(16-29)18-6-2-1-3-7-18/h1-4,6-7,9,13,19H,5,8,10-12,14-17H2,(H,26,27)(H,28,33)/t19-,25-/m1/s1
InChIKeyYOKMECAYEQFNCB-KBMIEXCESA-N
MW447.54 g/mol
LogP2.35
Rot. Bonds3

About (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione

(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione (PubChem CID 92574331) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
PubChem CID92574331
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
SMILESO=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCC[C@@H](c4ccccc4)C3)CC2)Nc2ncccc21
InChIInChI=1S/C25H29N5O3/c31-21-10-11-25(27-23-20(24(33)28-25)9-4-13-26-23)12-15-30(21)17-22(32)29-14-5-8-19(16-29)18-6-2-1-3-7-18/h1-4,6-7,9,13,19H,5,8,10-12,14-17H2,(H,26,27)(H,28,33)/t19-,25-/m1/s1
InChIKeyYOKMECAYEQFNCB-KBMIEXCESA-N
XLogP2.35
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
The IUPAC name of (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione (CID 92574331) is (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione.
What is the SMILES notation for (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
The canonical SMILES for (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione is O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCC[C@@H](c4ccccc4)C3)CC2)Nc2ncccc21.
What is the InChIKey of (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
The InChIKey is YOKMECAYEQFNCB-KBMIEXCESA-N. The full InChI is InChI=1S/C25H29N5O3/c31-21-10-11-25(27-23-20(24(33)28-25)9-4-13-26-23)12-15-30(21)17-22(32)29-14-5-8-19(16-29)18-6-2-1-3-7-18/h1-4,6-7,9,13,19H,5,8,10-12,14-17H2,(H,26,27)(H,28,33)/t19-,25-/m1/s1.
What are the key properties of (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
(2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione has a molecular weight of 447.54 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 92574331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).