N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide

C23H23BrN2O2 — CID 10622914

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIInChI=1S/C23H23BrN2O2/c1-28-22-19-10-6-5-9-18(19)21(24)13-20(22)23(27)25-17-11-12-26(15-17)14-16-7-3-2-4-8-16/h2-10,13,17H,11-12,14-15H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyUBVYCNOXGQYSRQ-KRWDZBQOSA-N
MW439.35 g/mol
LogP4.62
Rot. Bonds5

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide (PubChem CID 10622914) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide
PubChem CID10622914
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIInChI=1S/C23H23BrN2O2/c1-28-22-19-10-6-5-9-18(19)21(24)13-20(22)23(27)25-17-11-12-26(15-17)14-16-7-3-2-4-8-16/h2-10,13,17H,11-12,14-15H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyUBVYCNOXGQYSRQ-KRWDZBQOSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nafadotride
CID 3408722
N-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 21846520
4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (1-cycloheptyl-pyrrolidin-3-yl)-amide
CID 9889709
4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (1-cyclopentyl-pyrrolidin-3-yl)-amide
CID 10645614
4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (1-cyclohexyl-pyrrolidin-3-yl)-amide
CID 10836428
N-[(3S)-1-(2-adamantyl)pyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 12084053
N-[1-(2-adamantyl)pyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 44303758
4-Bromo-1-methoxy-naphthalene-2-carboxylic acid [2-(4-phenyl-piperazin-1-yl)-ethyl]-amide
CID 10457321
N-(1-benzylpiperidin-4-yl)-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 10789834
4-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methoxynaphthalene-2-carboxamide
CID 11191741
4-Bromo-1-methoxy-naphthalene-2-carboxylic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-amide
CID 11235994
5-Bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-methoxy-benzamide
CID 11315257

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide (CID 10622914) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
The InChIKey is UBVYCNOXGQYSRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-28-22-19-10-6-5-9-18(19)21(24)13-20(22)23(27)25-17-11-12-26(15-17)14-16-7-3-2-4-8-16/h2-10,13,17H,11-12,14-15H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide has a molecular weight of 439.35 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromo-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 10622914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).