(4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

C22H29N3O2 — CID 110143970

IUPAC(4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCc1ccc2c(c1)OC1(CCN(Cc3nccn3C)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C22H29N3O2/c1-16-5-6-17-19(14-16)27-22(18-4-3-13-26-21(17)18)7-10-25(11-8-22)15-20-23-9-12-24(20)2/h5-6,9,12,14,18,21H,3-4,7-8,10-11,13,15H2,1-2H3/t18-,21+/m0/s1
InChIKeyVRJALEGUMYMYBL-GHTZIAJQSA-N
MW367.49 g/mol
LogP3.62
Rot. Bonds2

About (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

(4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (PubChem CID 110143970) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
PubChem CID110143970
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCc1ccc2c(c1)OC1(CCN(Cc3nccn3C)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C22H29N3O2/c1-16-5-6-17-19(14-16)27-22(18-4-3-13-26-21(17)18)7-10-25(11-8-22)15-20-23-9-12-24(20)2/h5-6,9,12,14,18,21H,3-4,7-8,10-11,13,15H2,1-2H3/t18-,21+/m0/s1
InChIKeyVRJALEGUMYMYBL-GHTZIAJQSA-N
XLogP3.62
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The IUPAC name of (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (CID 110143970) is (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-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)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is Cc1ccc2c(c1)OC1(CCN(Cc3nccn3C)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The InChIKey is VRJALEGUMYMYBL-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-5-6-17-19(14-16)27-22(18-4-3-13-26-21(17)18)7-10-25(11-8-22)15-20-23-9-12-24(20)2/h5-6,9,12,14,18,21H,3-4,7-8,10-11,13,15H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
(4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] has a molecular weight of 367.49 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-8-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is sourced from PubChem (CID 110143970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).