(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

C27H34N4O4 — CID 110067765

IUPAC(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(c1ncccn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1
InChIInChI=1S/C27H34N4O4/c32-25-22-8-1-2-9-23(22)35-20-27(10-3-4-18-34-19-21-7-5-15-31(21)25)11-16-30(17-12-27)26(33)24-28-13-6-14-29-24/h1-2,6,8-9,13-14,21H,3-5,7,10-12,15-20H2/t21-/m0/s1
InChIKeyLKSJJTAXXOIVSL-NRFANRHFSA-N
MW478.59 g/mol
LogP3.58
Rot. Bonds1

About (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (PubChem CID 110067765) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.

Molecular Properties

Compound Name(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
PubChem CID110067765
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(c1ncccn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1
InChIInChI=1S/C27H34N4O4/c32-25-22-8-1-2-9-23(22)35-20-27(10-3-4-18-34-19-21-7-5-15-31(21)25)11-16-30(17-12-27)26(33)24-28-13-6-14-29-24/h1-2,6,8-9,13-14,21H,3-5,7,10-12,15-20H2/t21-/m0/s1
InChIKeyLKSJJTAXXOIVSL-NRFANRHFSA-N
XLogP3.58
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one with MolForge

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Related Compounds

(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133068135
N-[2-oxo-2-[(7S)-2-oxospiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 133071434
(7S)-1'-[3-(3-fluorophenoxy)propanoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071467
(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133067988
(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133066320
1'-(1H-pyrazole-5-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067791
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
1'-(6-aminopyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067833
1'-(4-methoxypyridine-2-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067816
12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073170

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The IUPAC name of (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (CID 110067765) is (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.
What is the SMILES notation for (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The canonical SMILES for (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is O=C(c1ncccn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1.
What is the InChIKey of (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The InChIKey is LKSJJTAXXOIVSL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-25-22-8-1-2-9-23(22)35-20-27(10-3-4-18-34-19-21-7-5-15-31(21)25)11-16-30(17-12-27)26(33)24-28-13-6-14-29-24/h1-2,6,8-9,13-14,21H,3-5,7,10-12,15-20H2/t21-/m0/s1.
What are the key properties of (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one has a molecular weight of 478.59 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is sourced from PubChem (CID 110067765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).