(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H29N5O — CID 70748076

IUPAC(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCCc1ncc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)[nH]1
InChIInChI=1S/C21H29N5O/c1-2-3-7-20-23-11-18(24-20)13-25-12-16-8-9-19(15-25)26(21(16)27)14-17-6-4-5-10-22-17/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyFULTXDWEGQOEEX-QFBILLFUSA-N
MW367.50 g/mol
LogP2.77
Rot. Bonds7

About (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70748076) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70748076
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCCc1ncc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)[nH]1
InChIInChI=1S/C21H29N5O/c1-2-3-7-20-23-11-18(24-20)13-25-12-16-8-9-19(15-25)26(21(16)27)14-17-6-4-5-10-22-17/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyFULTXDWEGQOEEX-QFBILLFUSA-N
XLogP2.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133119338
(1S,5R)-3-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70704265
(1S,5R)-3-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72913412
(1S,5R)-3-(2-methyl-5-propylpyrimidin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779795
(1R,5S)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127552
(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 91939944
(1S,5R)-3-[(5-pyrazolidin-3-ylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133117605
(1R,5S)-3-(5-methylpyrazine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129538
(1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72857047
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715
(3R,4S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-amine
CID 72862184
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70748076) is (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCCc1ncc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)[nH]1.
What is the InChIKey of (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is FULTXDWEGQOEEX-QFBILLFUSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-3-7-20-23-11-18(24-20)13-25-12-16-8-9-19(15-25)26(21(16)27)14-17-6-4-5-10-22-17/h4-6,10-11,16,19H,2-3,7-9,12-15H2,1H3,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 367.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2-butyl-1H-imidazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70748076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).