1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C27H35NO3 — CID 108757934

IUPAC1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC1)O2
InChIInChI=1S/C27H35NO3/c1-17-7-18(2)25-22(8-17)23(29)15-27(31-25)3-5-28(6-4-27)24(30)16-26-12-19-9-20(13-26)11-21(10-19)14-26/h7-8,19-21H,3-6,9-16H2,1-2H3
InChIKeyPJOXTDIFXNUZMX-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.24
Rot. Bonds2

About 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108757934) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108757934
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC1)O2
InChIInChI=1S/C27H35NO3/c1-17-7-18(2)25-22(8-17)23(29)15-27(31-25)3-5-28(6-4-27)24(30)16-26-12-19-9-20(13-26)11-21(10-19)14-26/h7-8,19-21H,3-6,9-16H2,1-2H3
InChIKeyPJOXTDIFXNUZMX-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(adamantane-1-carbonyl)-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734656
1'-(adamantane-1-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726148
1'-[2-(2-methoxyethoxy)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734649
6,8-dimethyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734745
1'-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734708
N-[3-(6,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl]acetamide
CID 108758014
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
2-(1-adamantyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568028
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757959
6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734604
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108757934) is 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC1)O2.
What is the InChIKey of 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is PJOXTDIFXNUZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-17-7-18(2)25-22(8-17)23(29)15-27(31-25)3-5-28(6-4-27)24(30)16-26-12-19-9-20(13-26)11-21(10-19)14-26/h7-8,19-21H,3-6,9-16H2,1-2H3.
What are the key properties of 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 421.58 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1-adamantyl)acetyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108757934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).