(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

C18H22N4O3 — CID 77094676

IUPAC(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2
InChIInChI=1S/C18H22N4O3/c23-16(21-10-12-4-3-5-13(11-21)19-17(12)24)8-9-22-15-7-2-1-6-14(15)20-18(22)25/h1-2,6-7,12-13H,3-5,8-11H2,(H,19,24)(H,20,25)/t12-,13+/m1/s1
InChIKeyFLWURYVWDZCSGA-OLZOCXBDSA-N
MW342.40 g/mol
LogP0.85
Rot. Bonds3

About (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 77094676) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID77094676
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2
InChIInChI=1S/C18H22N4O3/c23-16(21-10-12-4-3-5-13(11-21)19-17(12)24)8-9-22-15-7-2-1-6-14(15)20-18(22)25/h1-2,6-7,12-13H,3-5,8-11H2,(H,19,24)(H,20,25)/t12-,13+/m1/s1
InChIKeyFLWURYVWDZCSGA-OLZOCXBDSA-N
XLogP0.85
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione
CID 167849998
3-[3-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 45185797
3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 70772986
3-[3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 135089647
(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 77094977
(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 157015807
(5S)-3-methyl-9-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99970275
1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 124589712
3-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119413160
CID 70523740
CID 70523740
3-[3-oxo-3-(1-oxo-2-propyl-2,7-diazaspiro[4.4]nonan-7-yl)propyl]-1H-benzimidazol-2-one
CID 175640993
3-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]piperidine-1-carboximidamide
CID 111824839

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one (CID 77094676) is (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@H]2CCC[C@@H]1CN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2.
What is the InChIKey of (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is FLWURYVWDZCSGA-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16(21-10-12-4-3-5-13(11-21)19-17(12)24)8-9-22-15-7-2-1-6-14(15)20-18(22)25/h1-2,6-7,12-13H,3-5,8-11H2,(H,19,24)(H,20,25)/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 342.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 77094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).