1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one

C23H29ClN2O4 — CID 110144293

IUPAC1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H29ClN2O4/c24-16-5-6-19-17(15-16)22-18(3-2-14-29-22)23(30-19)8-12-26(13-9-23)21(28)7-11-25-10-1-4-20(25)27/h5-6,15,18,22H,1-4,7-14H2/t18-,22+/m0/s1
InChIKeyNUOFOAYMIUEAKY-PGRDOPGGSA-N
MW432.95 g/mol
LogP3.57
Rot. Bonds3

About 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one

1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 110144293) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID110144293
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H29ClN2O4/c24-16-5-6-19-17(15-16)22-18(3-2-14-29-22)23(30-19)8-12-26(13-9-23)21(28)7-11-25-10-1-4-20(25)27/h5-6,15,18,22H,1-4,7-14H2/t18-,22+/m0/s1
InChIKeyNUOFOAYMIUEAKY-PGRDOPGGSA-N
XLogP3.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one with MolForge

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Related Compounds

[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
CID 110144294
(3R)-1-[(3R)-3-[(1S)-1-(5-chloro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-methyl-4-(methylamino)butan-1-one
CID 58246761
2-Chloro-1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethanone
CID 139526268
1-[(4aR,10bR)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone
CID 154975910
1-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-chloroethanone
CID 154975913
[1-(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286870
[1-(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51321700
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 56246243
[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(oxan-4-yl)methanone
CID 110142681
3-[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 110142707
1-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110142747
[(4aS,10bS)-9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-methylpiperidin-4-yl)methanone
CID 110142755

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one (CID 110144293) is 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CCCN1CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is NUOFOAYMIUEAKY-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c24-16-5-6-19-17(15-16)22-18(3-2-14-29-22)23(30-19)8-12-26(13-9-23)21(28)7-11-25-10-1-4-20(25)27/h5-6,15,18,22H,1-4,7-14H2/t18-,22+/m0/s1.
What are the key properties of 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one?
1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 432.95 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 110144293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).