(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C14H19BrN2O — CID 115768844

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cc(Br)cn2C(C)C)CC1
InChIInChI=1S/C14H19BrN2O/c1-10(2)17-9-12(15)8-13(17)14(18)16-6-4-11(3)5-7-16/h4,8-10H,5-7H2,1-3H3
InChIKeyNXSROHSHPYNSKW-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.62
Rot. Bonds2

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 115768844) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID115768844
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cc(Br)cn2C(C)C)CC1
InChIInChI=1S/C14H19BrN2O/c1-10(2)17-9-12(15)8-13(17)14(18)16-6-4-11(3)5-7-16/h4,8-10H,5-7H2,1-3H3
InChIKeyNXSROHSHPYNSKW-UHFFFAOYSA-N
XLogP3.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641438
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974750
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 65361591
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 86998647
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973851
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144180

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 115768844) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2cc(Br)cn2C(C)C)CC1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is NXSROHSHPYNSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10(2)17-9-12(15)8-13(17)14(18)16-6-4-11(3)5-7-16/h4,8-10H,5-7H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 115768844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).