[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

C24H26BrN3O3 — CID 87945650

IUPAC[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
SMILESNCc1cccc(COC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)[C@@H]3CC[C@H]2C32CC2)c1
InChIInChI=1S/C24H26BrN3O3/c25-19-7-4-16(12-27-19)28-22(29)20-17-5-6-18(24(17)8-9-24)21(20)23(30)31-13-15-3-1-2-14(10-15)11-26/h1-4,7,10,12,17-18,20-21H,5-6,8-9,11,13,26H2,(H,28,29)/t17-,18+,20+,21+/m0/s1
InChIKeyDWISHNYKQDJLLI-UYWIDEMCSA-N
MW484.39 g/mol
LogP4.04
Rot. Bonds6

About [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (PubChem CID 87945650) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
PubChem CID87945650
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
SMILESNCc1cccc(COC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)[C@@H]3CC[C@H]2C32CC2)c1
InChIInChI=1S/C24H26BrN3O3/c25-19-7-4-16(12-27-19)28-22(29)20-17-5-6-18(24(17)8-9-24)21(20)23(30)31-13-15-3-1-2-14(10-15)11-26/h1-4,7,10,12,17-18,20-21H,5-6,8-9,11,13,26H2,(H,28,29)/t17-,18+,20+,21+/m0/s1
InChIKeyDWISHNYKQDJLLI-UYWIDEMCSA-N
XLogP4.04
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate with MolForge

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Related Compounds

piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
CID 87945654
[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
CID 87945695
N-(6-bromo-3-pyridinyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 103789368
N-(6-bromo-3-pyridinyl)piperidine-4-carboxamide
CID 103813896
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-cyclopropylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495242
(1R,2R,3R,4S,7S)-3-[(6-bromo-3-pyridinyl)carbamoyl]-2'-(2-piperidin-2-ylethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 142715484
cyclopentyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309315
1-benzyl-3-(6-bromo-3-pyridinyl)urea
CID 110605118
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223
(2R,5S)-5-[(6-bromo-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 114051447
N-(6-bromo-3-pyridinyl)-2-(cyclopropylmethylamino)acetamide
CID 103813939
cyclobutyl N-[3-(aminomethyl)phenyl]carbamate
CID 62139708

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (CID 87945650) is [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is NCc1cccc(COC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)nc3)[C@@H]3CC[C@H]2C32CC2)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is DWISHNYKQDJLLI-UYWIDEMCSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c25-19-7-4-16(12-27-19)28-22(29)20-17-5-6-18(24(17)8-9-24)21(20)23(30)31-13-15-3-1-2-14(10-15)11-26/h1-4,7,10,12,17-18,20-21H,5-6,8-9,11,13,26H2,(H,28,29)/t17-,18+,20+,21+/m0/s1.
What are the key properties of [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
[3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 484.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methyl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 87945650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).