1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea

C23H37N3O2 — CID 66794706

IUPAC1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
SMILESO=C(NCCC(=O)N1CCC2CCCCC2C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H37N3O2/c27-21(26-8-6-19-3-1-2-4-20(19)15-26)5-7-24-22(28)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h16-20H,1-15H2,(H2,24,25,28)
InChIKeyDKJRDLBMEPWBAM-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.68
Rot. Bonds4

About 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea (PubChem CID 66794706) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
PubChem CID66794706
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
SMILESO=C(NCCC(=O)N1CCC2CCCCC2C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H37N3O2/c27-21(26-8-6-19-3-1-2-4-20(19)15-26)5-7-24-22(28)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h16-20H,1-15H2,(H2,24,25,28)
InChIKeyDKJRDLBMEPWBAM-UHFFFAOYSA-N
XLogP3.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166668
3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564892
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid
CID 119248724
1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
CID 120805111
1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea
CID 55964394
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid
CID 119216801
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
CID 66794702

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea (CID 66794706) is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea is O=C(NCCC(=O)N1CCC2CCCCC2C1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea?
The InChIKey is DKJRDLBMEPWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c27-21(26-8-6-19-3-1-2-4-20(19)15-26)5-7-24-22(28)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h16-20H,1-15H2,(H2,24,25,28).
What are the key properties of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea?
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea has a molecular weight of 387.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea is sourced from PubChem (CID 66794706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).