(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]

C21H26ClN3O2 — CID 155984228

IUPAC(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]
SMILESCn1nccc1CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H26ClN3O2/c1-24-16(6-9-23-24)14-25-10-7-21(8-11-25)18-3-2-12-26-20(18)17-13-15(22)4-5-19(17)27-21/h4-6,9,13,18,20H,2-3,7-8,10-12,14H2,1H3/t18-,20+/m0/s1
InChIKeyNDMRKYLZNORXDW-AZUAARDMSA-N
MW387.91 g/mol
LogP3.97
Rot. Bonds2

About (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]

(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] (PubChem CID 155984228) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID155984228
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(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]
SMILESCn1nccc1CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H26ClN3O2/c1-24-16(6-9-23-24)14-25-10-7-21(8-11-25)18-3-2-12-26-20(18)17-13-15(22)4-5-19(17)27-21/h4-6,9,13,18,20H,2-3,7-8,10-12,14H2,1H3/t18-,20+/m0/s1
InChIKeyNDMRKYLZNORXDW-AZUAARDMSA-N
XLogP3.97
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is Cn1nccc1CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of (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]?
The InChIKey is NDMRKYLZNORXDW-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-24-16(6-9-23-24)14-25-10-7-21(8-11-25)18-3-2-12-26-20(18)17-13-15(22)4-5-19(17)27-21/h4-6,9,13,18,20H,2-3,7-8,10-12,14H2,1H3/t18-,20+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 387.91 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 155984228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).