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

C23H25ClN2O3 — CID 110144053

IUPAC1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H25ClN2O3/c24-17-5-6-20-18(14-17)22-19(4-2-12-28-22)23(29-20)7-10-26(11-8-23)21(27)13-16-3-1-9-25-15-16/h1,3,5-6,9,14-15,19,22H,2,4,7-8,10-13H2/t19-,22+/m0/s1
InChIKeySKIMGTSWAHXFNV-SIKLNZKXSA-N
MW412.92 g/mol
LogP4.20
Rot. Bonds2

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

1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone (PubChem CID 110144053) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone
PubChem CID110144053
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C23H25ClN2O3/c24-17-5-6-20-18(14-17)22-19(4-2-12-28-22)23(29-20)7-10-26(11-8-23)21(27)13-16-3-1-9-25-15-16/h1,3,5-6,9,14-15,19,22H,2,4,7-8,10-13H2/t19-,22+/m0/s1
InChIKeySKIMGTSWAHXFNV-SIKLNZKXSA-N
XLogP4.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone
CID 110144026
(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 110144291
(4aS,10bS)-9-chloro-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 155984228
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-pyridin-3-ylpropan-1-one
CID 110144088
15-chloro-1'-(2-pyridin-3-ylacetyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 133069095
(5R)-9-(2-pyridin-3-ylacetyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95714313
1-[2-(hydroxymethyl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 81208117
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-[(5R)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
CID 97370532
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 110156983

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone (CID 110144053) is 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone?
The InChIKey is SKIMGTSWAHXFNV-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-17-5-6-20-18(14-17)22-19(4-2-12-28-22)23(29-20)7-10-26(11-8-23)21(27)13-16-3-1-9-25-15-16/h1,3,5-6,9,14-15,19,22H,2,4,7-8,10-13H2/t19-,22+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone?
1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone has a molecular weight of 412.92 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 110144053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).