(4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C25H35N3O3 — CID 110142657

IUPAC(4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCn1ccnc1CN1CCC2(CC1)CO[C@@H]1c3cc(OC)ccc3OC(C)(C)[C@H]1C2
InChIInChI=1S/C25H35N3O3/c1-5-28-13-10-26-22(28)16-27-11-8-25(9-12-27)15-20-23(30-17-25)19-14-18(29-4)6-7-21(19)31-24(20,2)3/h6-7,10,13-14,20,23H,5,8-9,11-12,15-17H2,1-4H3/t20-,23+/m0/s1
InChIKeyWXVCCKWSBPLZRD-NZQKXSOJSA-N
MW425.57 g/mol
LogP4.44
Rot. Bonds4

About (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 110142657) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142657
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCn1ccnc1CN1CCC2(CC1)CO[C@@H]1c3cc(OC)ccc3OC(C)(C)[C@H]1C2
InChIInChI=1S/C25H35N3O3/c1-5-28-13-10-26-22(28)16-27-11-8-25(9-12-27)15-20-23(30-17-25)19-14-18(29-4)6-7-21(19)31-24(20,2)3/h6-7,10,13-14,20,23H,5,8-9,11-12,15-17H2,1-4H3/t20-,23+/m0/s1
InChIKeyWXVCCKWSBPLZRD-NZQKXSOJSA-N
XLogP4.44
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Related Compounds

US10807993, Example 2
CID 155921736
US10807993, Example 39
CID 155921762
US10807993, Example 43
CID 155921764
6a,7,10,10a-Tetrahydro-3-[5-(1H-imidazol-1-yl)-1,1-dimethylpentyl]-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol
CID 91746136
(6aR,10aR)-3-(6-imidazol-1-yl-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 23658294
US10807993, Example 31
CID 155921756
US10807993, Example 52
CID 155921766
US10807993, Example 1
CID 139525996
US10807993, Example 38
CID 149052264
US10807993, Example 49
CID 153166870
US10807993, Example 5
CID 155921737
US10807993, Example 6
CID 155921738

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142657) is (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CCn1ccnc1CN1CCC2(CC1)CO[C@@H]1c3cc(OC)ccc3OC(C)(C)[C@H]1C2.
What is the InChIKey of (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is WXVCCKWSBPLZRD-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-28-13-10-26-22(28)16-27-11-8-25(9-12-27)15-20-23(30-17-25)19-14-18(29-4)6-7-21(19)31-24(20,2)3/h6-7,10,13-14,20,23H,5,8-9,11-12,15-17H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 425.57 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1'-[(1-ethylimidazol-2-yl)methyl]-9-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 110142657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).