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

C25H29NO4 — CID 110144101

IUPAC[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC3(CC2)Oc2cc(C)ccc2[C@H]2OCCC[C@@H]23)c1
InChIInChI=1S/C25H29NO4/c1-17-8-9-20-22(15-17)30-25(21-7-4-14-29-23(20)21)10-12-26(13-11-25)24(27)18-5-3-6-19(16-18)28-2/h3,5-6,8-9,15-16,21,23H,4,7,10-14H2,1-2H3/t21-,23+/m0/s1
InChIKeyBAQUMAJKFCUOKX-JTHBVZDNSA-N
MW407.51 g/mol
LogP4.54
Rot. Bonds2

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

[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone (PubChem CID 110144101) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
PubChem CID110144101
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC3(CC2)Oc2cc(C)ccc2[C@H]2OCCC[C@@H]23)c1
InChIInChI=1S/C25H29NO4/c1-17-8-9-20-22(15-17)30-25(21-7-4-14-29-23(20)21)10-12-26(13-11-25)24(27)18-5-3-6-19(16-18)28-2/h3,5-6,8-9,15-16,21,23H,4,7,10-14H2,1-2H3/t21-,23+/m0/s1
InChIKeyBAQUMAJKFCUOKX-JTHBVZDNSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone
CID 110144149
[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone
CID 110144140
(4aS,10bS)-8-methyl-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 110143974
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-methoxyphenyl)methanone
CID 91917960
[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone
CID 110144070
[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 110144033
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
CID 110143933
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone (CID 110144101) is [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC3(CC2)Oc2cc(C)ccc2[C@H]2OCCC[C@@H]23)c1.
What is the InChIKey of [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone?
The InChIKey is BAQUMAJKFCUOKX-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17-8-9-20-22(15-17)30-25(21-7-4-14-29-23(20)21)10-12-26(13-11-25)24(27)18-5-3-6-19(16-18)28-2/h3,5-6,8-9,15-16,21,23H,4,7,10-14H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone?
[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone has a molecular weight of 407.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 110144101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).