1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione

C27H34N4O5 — CID 133068490

IUPAC1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C27H34N4O5/c32-23-10-15-30(26(35)28-23)18-24(33)29-16-12-27(13-17-29)11-4-3-7-20-6-1-2-9-22(20)36-19-21-8-5-14-31(21)25(27)34/h1-2,6,9-10,15,21H,3-5,7-8,11-14,16-19H2,(H,28,32,35)/t21-/m0/s1
InChIKeyHRXSABQRRCXIGD-NRFANRHFSA-N
MW494.59 g/mol
LogP1.94
Rot. Bonds2

About 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione

1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 133068490) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione
PubChem CID133068490
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C27H34N4O5/c32-23-10-15-30(26(35)28-23)18-24(33)29-16-12-27(13-17-29)11-4-3-7-20-6-1-2-9-22(20)36-19-21-8-5-14-31(21)25(27)34/h1-2,6,9-10,15,21H,3-5,7-8,11-14,16-19H2,(H,28,32,35)/t21-/m0/s1
InChIKeyHRXSABQRRCXIGD-NRFANRHFSA-N
XLogP1.94
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
CID 133068529
N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide
CID 133068507
(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
CID 110064491
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
(4R)-4-methyl-1'-[2-(tetrazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067894
(4S)-4-(2-methylpropyl)-1'-(2-piperidin-1-ylacetyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110073236
1-[2-[4-(1-hydroxycyclopropyl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 138385769
(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071296
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
(4S)-4-(2-methylpropyl)-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073158
1-[2-oxo-2-[(5S)-6-oxo-7-propan-2-yl-2,7-diazaspiro[4.5]decan-2-yl]ethyl]pyrimidine-2,4-dione
CID 97141632

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione (CID 133068490) is 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione is O=C(Cn1ccc(=O)[nH]c1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1.
What is the InChIKey of 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is HRXSABQRRCXIGD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O5/c32-23-10-15-30(26(35)28-23)18-24(33)29-16-12-27(13-17-29)11-4-3-7-20-6-1-2-9-22(20)36-19-21-8-5-14-31(21)25(27)34/h1-2,6,9-10,15,21H,3-5,7-8,11-14,16-19H2,(H,28,32,35)/t21-/m0/s1.
What are the key properties of 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione?
1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 494.59 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 133068490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).