1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one

C25H29NO2 — CID 46185877

IUPAC1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
SMILESCC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C1c1cccc2ccccc12
InChIInChI=1S/C25H29NO2/c1-24(2)22(20-9-5-7-16-6-3-4-8-19(16)20)26(23(24)27)21-17-10-15-11-18(21)14-25(28,12-15)13-17/h3-9,15,17-18,21-22,28H,10-14H2,1-2H3/t15?,17-,18-,21?,22?,25?/m0/s1
InChIKeyKJCSODFAFHLEGI-LEYDFZOOSA-N
MW375.51 g/mol
LogP4.69
Rot. Bonds2

About 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one

1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one (PubChem CID 46185877) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one.

Molecular Properties

Compound Name1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
PubChem CID46185877
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
SMILESCC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C1c1cccc2ccccc12
InChIInChI=1S/C25H29NO2/c1-24(2)22(20-9-5-7-16-6-3-4-8-19(16)20)26(23(24)27)21-17-10-15-11-18(21)14-25(28,12-15)13-17/h3-9,15,17-18,21-22,28H,10-14H2,1-2H3/t15?,17-,18-,21?,22?,25?/m0/s1
InChIKeyKJCSODFAFHLEGI-LEYDFZOOSA-N
XLogP4.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)adamantane-1-carboxamide
CID 4877851
N-[1-(4-fluoronaphthalen-1-yl)ethyl]-3-hydroxyadamantane-1-carboxamide
CID 166208110
methyl (3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate
CID 46184350
(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
CID 46184351
(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxamide
CID 46184586
4-(3,3-Dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxamide
CID 59248918
4-(3,3-Dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylic acid
CID 59248920
1-(2-Adamantyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 59248929
Methyl 4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxylate
CID 59248934
1-(5-Hydroxy-2-adamantyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 59248946
1-[(1S,3R)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 67207787
3,3-Dimethyl-1-(5-methyl-2-adamantyl)-4-naphthalen-1-ylazetidin-2-one
CID 68183737

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one?
The IUPAC name of 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one (CID 46185877) is 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one.
What is the SMILES notation for 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one?
The canonical SMILES for 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one is CC1(C)C(=O)N(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C1c1cccc2ccccc12.
What is the InChIKey of 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one?
The InChIKey is KJCSODFAFHLEGI-LEYDFZOOSA-N. The full InChI is InChI=1S/C25H29NO2/c1-24(2)22(20-9-5-7-16-6-3-4-8-19(16)20)26(23(24)27)21-17-10-15-11-18(21)14-25(28,12-15)13-17/h3-9,15,17-18,21-22,28H,10-14H2,1-2H3/t15?,17-,18-,21?,22?,25?/m0/s1.
What are the key properties of 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one?
1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one has a molecular weight of 375.51 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one is sourced from PubChem (CID 46185877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).