(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione

C28H32N4O4 — CID 110153235

IUPAC(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione
SMILESO=C1NC/C=C\CC2(CCN(C(=O)c3ccncc3)CC2)C(=O)N2CCC[C@@H]2COc2ccccc21
InChIInChI=1S/C28H32N4O4/c33-25-23-7-1-2-8-24(23)36-20-22-6-5-17-32(22)27(35)28(11-3-4-14-30-25)12-18-31(19-13-28)26(34)21-9-15-29-16-10-21/h1-4,7-10,15-16,22H,5-6,11-14,17-20H2,(H,30,33)/b4-3-/t22-/m1/s1
InChIKeyHISAIJJZQCNHNT-LJBSOROUSA-N
MW488.59 g/mol
LogP3.06
Rot. Bonds1

About (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione

(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione (PubChem CID 110153235) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione.

Molecular Properties

Compound Name(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione
PubChem CID110153235
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione
SMILESO=C1NC/C=C\CC2(CCN(C(=O)c3ccncc3)CC2)C(=O)N2CCC[C@@H]2COc2ccccc21
InChIInChI=1S/C28H32N4O4/c33-25-23-7-1-2-8-24(23)36-20-22-6-5-17-32(22)27(35)28(11-3-4-14-30-25)12-18-31(19-13-28)26(34)21-9-15-29-16-10-21/h1-4,7-10,15-16,22H,5-6,11-14,17-20H2,(H,30,33)/b4-3-/t22-/m1/s1
InChIKeyHISAIJJZQCNHNT-LJBSOROUSA-N
XLogP3.06
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione with MolForge

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Related Compounds

(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
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
(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
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 110063336
(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
CID 110063244
(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
(9E)-1'-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
CID 110063243
(4R)-4-methyl-1'-(4-methyl-3-pyrazol-1-ylbenzoyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133069916
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 155902604
8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620621
2-(4-hydroxycyclohexyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 11689002
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

Frequently Asked Questions

What is the IUPAC name of (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione?
The IUPAC name of (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione (CID 110153235) is (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione.
What is the SMILES notation for (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione?
The canonical SMILES for (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione is O=C1NC/C=C\CC2(CCN(C(=O)c3ccncc3)CC2)C(=O)N2CCC[C@@H]2COc2ccccc21.
What is the InChIKey of (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione?
The InChIKey is HISAIJJZQCNHNT-LJBSOROUSA-N. The full InChI is InChI=1S/C28H32N4O4/c33-25-23-7-1-2-8-24(23)36-20-22-6-5-17-32(22)27(35)28(11-3-4-14-30-25)12-18-31(19-13-28)26(34)21-9-15-29-16-10-21/h1-4,7-10,15-16,22H,5-6,11-14,17-20H2,(H,30,33)/b4-3-/t22-/m1/s1.
What are the key properties of (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione?
(4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione has a molecular weight of 488.59 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12Z)-1'-(pyridine-4-carbonyl)spiro[2-oxa-8,15-diazatricyclo[15.4.0.04,8]henicosa-1(21),12,17,19-tetraene-10,4'-piperidine]-9,16-dione is sourced from PubChem (CID 110153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).