[(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

C21H24ClN3O3 — CID 110144026

IUPAC[(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
SMILESCn1nccc1C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H24ClN3O3/c1-24-17(6-9-23-24)20(26)25-10-7-21(8-11-25)16-3-2-12-27-19(16)15-13-14(22)4-5-18(15)28-21/h4-6,9,13,16,19H,2-3,7-8,10-12H2,1H3/t16-,19+/m0/s1
InChIKeyVXKNJEVLLJXPQC-QFBILLFUSA-N
MW401.89 g/mol
LogP3.61
Rot. Bonds1

About [(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

[(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 (PubChem CID 110144026) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110144026
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[(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
SMILESCn1nccc1C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H24ClN3O3/c1-24-17(6-9-23-24)20(26)25-10-7-21(8-11-25)16-3-2-12-27-19(16)15-13-14(22)4-5-18(15)28-21/h4-6,9,13,16,19H,2-3,7-8,10-12H2,1H3/t16-,19+/m0/s1
InChIKeyVXKNJEVLLJXPQC-QFBILLFUSA-N
XLogP3.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

(7-Chlorospiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 92413722
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-N-isopropyl-1-methyl-1H-pyrazole-5-carboxamide
CID 46297996
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 93045415
(8-Chloro-1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone
CID 58551580
US12421225, Example 395
CID 177272912
US12421225, Example 371
CID 177859004
[1-[(4-Chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19473273
[1-[(4-Chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19473278
[1-[(4-Chloro-2-methylphenoxy)methyl]pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19473283
[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 110142797
4-[2-(4-Fluorophenoxy)ethyl]-9-(1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124059173
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CID 124077051

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1nccc1C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is VXKNJEVLLJXPQC-QFBILLFUSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-24-17(6-9-23-24)20(26)25-10-7-21(8-11-25)16-3-2-12-27-19(16)15-13-14(22)4-5-18(15)28-21/h4-6,9,13,16,19H,2-3,7-8,10-12H2,1H3/t16-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.89 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110144026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).