(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione

C21H29N5O4 — CID 124869372

IUPAC(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
SMILESC[C@H](C(=O)N1CCC[C@H](CO)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2
InChIInChI=1S/C21H29N5O4/c1-14(20(30)25-10-3-4-15(12-25)13-27)26-11-8-21(7-6-17(26)28)23-18-16(19(29)24-21)5-2-9-22-18/h2,5,9,14-15,27H,3-4,6-8,10-13H2,1H3,(H,22,23)(H,24,29)/t14-,15+,21-/m1/s1
InChIKeyNRGSFIBIVIEZMM-LRAJWGHMSA-N
MW415.49 g/mol
LogP0.57
Rot. Bonds3

About (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione

(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione (PubChem CID 124869372) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
PubChem CID124869372
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
SMILESC[C@H](C(=O)N1CCC[C@H](CO)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2
InChIInChI=1S/C21H29N5O4/c1-14(20(30)25-10-3-4-15(12-25)13-27)26-11-8-21(7-6-17(26)28)23-18-16(19(29)24-21)5-2-9-22-18/h2,5,9,14-15,27H,3-4,6-8,10-13H2,1H3,(H,22,23)(H,24,29)/t14-,15+,21-/m1/s1
InChIKeyNRGSFIBIVIEZMM-LRAJWGHMSA-N
XLogP0.57
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
The IUPAC name of (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione (CID 124869372) is (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione.
What is the SMILES notation for (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
The canonical SMILES for (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione is C[C@H](C(=O)N1CCC[C@H](CO)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2.
What is the InChIKey of (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
The InChIKey is NRGSFIBIVIEZMM-LRAJWGHMSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-14(20(30)25-10-3-4-15(12-25)13-27)26-11-8-21(7-6-17(26)28)23-18-16(19(29)24-21)5-2-9-22-18/h2,5,9,14-15,27H,3-4,6-8,10-13H2,1H3,(H,22,23)(H,24,29)/t14-,15+,21-/m1/s1.
What are the key properties of (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione?
(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione has a molecular weight of 415.49 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 124869372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).