1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone

C19H26N2O4 — CID 110143933

IUPAC1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
SMILESCOc1cccc2c1OC1(CCN(C(=O)CN)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C19H26N2O4/c1-23-15-6-2-4-13-17-14(5-3-11-24-17)19(25-18(13)15)7-9-21(10-8-19)16(22)12-20/h2,4,6,14,17H,3,5,7-12,20H2,1H3/t14-,17+/m0/s1
InChIKeyNYCSPMVYMZVJTJ-WMLDXEAASA-N
MW346.43 g/mol
LogP1.88
Rot. Bonds2

About 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone

1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone (PubChem CID 110143933) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone.

Molecular Properties

Compound Name1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
PubChem CID110143933
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
SMILESCOc1cccc2c1OC1(CCN(C(=O)CN)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C19H26N2O4/c1-23-15-6-2-4-13-17-14(5-3-11-24-17)19(25-18(13)15)7-9-21(10-8-19)16(22)12-20/h2,4,6,14,17H,3,5,7-12,20H2,1H3/t14-,17+/m0/s1
InChIKeyNYCSPMVYMZVJTJ-WMLDXEAASA-N
XLogP1.88
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone?
The IUPAC name of 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) is 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone.
What is the SMILES notation for 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone?
The canonical SMILES for 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone is COc1cccc2c1OC1(CCN(C(=O)CN)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone?
The InChIKey is NYCSPMVYMZVJTJ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H26N2O4/c1-23-15-6-2-4-13-17-14(5-3-11-24-17)19(25-18(13)15)7-9-21(10-8-19)16(22)12-20/h2,4,6,14,17H,3,5,7-12,20H2,1H3/t14-,17+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone?
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone has a molecular weight of 346.43 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone is sourced from PubChem (CID 110143933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).