[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone

C23H29N3O4 — CID 110142590

IUPAC[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc[nH]4)CC3)CO[C@H]21
InChIInChI=1S/C23H29N3O4/c1-22(2)16-11-23(7-9-26(10-8-23)21(27)17-12-24-14-25-17)13-29-19(16)15-5-4-6-18(28-3)20(15)30-22/h4-6,12,14,16,19H,7-11,13H2,1-3H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyDZVMCJAVODOJJH-QFBILLFUSA-N
MW411.50 g/mol
LogP3.59
Rot. Bonds2

About [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone

[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 110142590) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
PubChem CID110142590
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
SMILESCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc[nH]4)CC3)CO[C@H]21
InChIInChI=1S/C23H29N3O4/c1-22(2)16-11-23(7-9-26(10-8-23)21(27)17-12-24-14-25-17)13-29-19(16)15-5-4-6-18(28-3)20(15)30-22/h4-6,12,14,16,19H,7-11,13H2,1-3H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyDZVMCJAVODOJJH-QFBILLFUSA-N
XLogP3.59
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone?
The IUPAC name of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone (CID 110142590) is [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone?
The canonical SMILES for [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone is COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnc[nH]4)CC3)CO[C@H]21.
What is the InChIKey of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone?
The InChIKey is DZVMCJAVODOJJH-QFBILLFUSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-22(2)16-11-23(7-9-26(10-8-23)21(27)17-12-24-14-25-17)13-29-19(16)15-5-4-6-18(28-3)20(15)30-22/h4-6,12,14,16,19H,7-11,13H2,1-3H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone?
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 411.50 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 110142590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).