[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

C19H23N3O — CID 133138416

IUPAC[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESCN1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3ccccc3)[nH]1)CC2
InChIInChI=1S/C19H23N3O/c1-21-15-7-8-16(21)13-22(12-11-15)19(23)18-10-9-17(20-18)14-5-3-2-4-6-14/h2-6,9-10,15-16,20H,7-8,11-13H2,1H3/t15-,16+/m1/s1
InChIKeyPARJVEILPSMBSU-CVEARBPZSA-N
MW309.41 g/mol
LogP2.99
Rot. Bonds2

About [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone

[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (PubChem CID 133138416) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
PubChem CID133138416
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
SMILESCN1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3ccccc3)[nH]1)CC2
InChIInChI=1S/C19H23N3O/c1-21-15-7-8-16(21)13-22(12-11-15)19(23)18-10-9-17(20-18)14-5-3-2-4-6-14/h2-6,9-10,15-16,20H,7-8,11-13H2,1H3/t15-,16+/m1/s1
InChIKeyPARJVEILPSMBSU-CVEARBPZSA-N
XLogP2.99
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119411202
N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide
CID 110164321
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)thiophene-2-carboxylic acid
CID 79169988
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 56758126
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156605241
(6-fluoro-2-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 113323648
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 104629264
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyridine-2-carboxylic acid
CID 79117582
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598
[4-(3-aminopropoxy)piperidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119663024
N-(2-aminoethyl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119480719

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone (CID 133138416) is [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is CN1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3ccccc3)[nH]1)CC2.
What is the InChIKey of [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
The InChIKey is PARJVEILPSMBSU-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23N3O/c1-21-15-7-8-16(21)13-22(12-11-15)19(23)18-10-9-17(20-18)14-5-3-2-4-6-14/h2-6,9-10,15-16,20H,7-8,11-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone?
[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone has a molecular weight of 309.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 133138416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).