N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide

C28H40N2O5 — CID 110142891

IUPACN-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1(CC(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)CCCCC1
InChIInChI=1S/C28H40N2O5/c1-19(31)29-28(10-5-4-6-11-28)17-23(33)30-14-12-27(13-15-30)16-21-24(34-18-27)20-8-7-9-22(32)25(20)35-26(21,2)3/h7-9,21,24,32H,4-6,10-18H2,1-3H3,(H,29,31)/t21-,24+/m0/s1
InChIKeyDVVUBLLYEUAQRG-XUZZJYLKSA-N
MW484.64 g/mol
LogP4.48
Rot. Bonds3

About N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide

N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide (PubChem CID 110142891) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide
PubChem CID110142891
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC NameN-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1(CC(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)CCCCC1
InChIInChI=1S/C28H40N2O5/c1-19(31)29-28(10-5-4-6-11-28)17-23(33)30-14-12-27(13-15-30)16-21-24(34-18-27)20-8-7-9-22(32)25(20)35-26(21,2)3/h7-9,21,24,32H,4-6,10-18H2,1-3H3,(H,29,31)/t21-,24+/m0/s1
InChIKeyDVVUBLLYEUAQRG-XUZZJYLKSA-N
XLogP4.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide?
The IUPAC name of N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide (CID 110142891) is N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide is CC(=O)NC1(CC(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)CCCCC1.
What is the InChIKey of N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide?
The InChIKey is DVVUBLLYEUAQRG-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-19(31)29-28(10-5-4-6-11-28)17-23(33)30-14-12-27(13-15-30)16-21-24(34-18-27)20-8-7-9-22(32)25(20)35-26(21,2)3/h7-9,21,24,32H,4-6,10-18H2,1-3H3,(H,29,31)/t21-,24+/m0/s1.
What are the key properties of N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide?
N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide has a molecular weight of 484.64 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]cyclohexyl]acetamide is sourced from PubChem (CID 110142891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).